GENERAL INFO

Title: /67 67_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475429
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C34H52BN2O
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1534.96542383 Eh

Spin

S^2

S**2 before annihilation = 0.7541

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0152 1.1664 6.0746 6.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5958 -229.1675 -242.9414 -3.0477 4.5465 -1.2640

JOB |

Energies

Energy Value Units
SCF Done: -1534.96542383 Eh
Zero-point correction 0.800479 Eh
Thermal correction to Energy 0.842438 Eh
Thermal correction to Enthalpy 0.843382 Eh
Thermal correction to Gibbs Free Energy 0.726222 Eh
Sum of electronic and zero-point Energies -1534.164945 Eh
Sum of electronic and thermal Energies -1534.122986 Eh
Sum of electronic and thermal Enthalpies -1534.122042 Eh
Sum of electronic and thermal Free Energies -1534.239202 Eh

Spin

S^2

S**2 before annihilation = 0.7541

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0152 1.1664 6.0746 6.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5958 -229.1675 -242.9414 -3.0477 4.5465 -1.2640

JOB |

Energies

Energy Value Units
SCF Done: -1536.59553979 Eh

Energy Value Units
HF -1536.5955398 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0914 1.1253 6.0349 6.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.0955 -230.5488 -245.0953 -3.0302 4.1118 -1.3781

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