GENERAL INFO

Title: /129 129_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476815
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C29H29BN2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1255.63316541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2114 -2.3720 6.5271 6.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2235 -175.6729 -204.8894 3.5103 2.0191 11.6528

JOB |

Energies

Energy Value Units
SCF Done: -1255.63316541 Eh
Zero-point correction 0.513656 Eh
Thermal correction to Energy 0.540472 Eh
Thermal correction to Enthalpy 0.541416 Eh
Thermal correction to Gibbs Free Energy 0.452222 Eh
Sum of electronic and zero-point Energies -1255.119510 Eh
Sum of electronic and thermal Energies -1255.092694 Eh
Sum of electronic and thermal Enthalpies -1255.091749 Eh
Sum of electronic and thermal Free Energies -1255.180944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2114 -2.3719 6.5271 6.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2235 -175.6728 -204.8894 3.5103 2.0191 11.6527

JOB |

Energies

Energy Value Units
SCF Done: -1256.95166631 Eh

Energy Value Units
HF -1256.9516663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1840 -2.3618 6.4140 6.8375

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8883 -176.2666 -205.2412 3.6801 2.0341 11.6955

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