GENERAL INFO

Title: /61 61_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475298
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C33H48BN2O
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: -1494.44901347 Eh

Spin

S^2

S**2 before annihilation = 0.7541

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4394 1.1532 -5.7551 5.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4531 -221.4471 -234.7572 4.4512 1.7191 1.2488

JOB |

Energies

Energy Value Units
SCF Done: -1494.44901347 Eh
Zero-point correction 0.749749 Eh
Thermal correction to Energy 0.789499 Eh
Thermal correction to Enthalpy 0.790443 Eh
Thermal correction to Gibbs Free Energy 0.677924 Eh
Sum of electronic and zero-point Energies -1493.699264 Eh
Sum of electronic and thermal Energies -1493.659515 Eh
Sum of electronic and thermal Enthalpies -1493.658570 Eh
Sum of electronic and thermal Free Energies -1493.771090 Eh

Spin

S^2

S**2 before annihilation = 0.7541

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4394 1.1532 -5.7551 5.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4530 -221.4471 -234.7572 4.4512 1.7191 1.2488

JOB |

Energies

Energy Value Units
SCF Done: -1496.03476765 Eh

Energy Value Units
HF -1496.0347676 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5382 1.0665 -5.7331 5.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6375 -222.8143 -236.8324 4.3802 1.1348 1.1508

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