GENERAL INFO

Title: 000263068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1001.58398451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 3.2057 -1.0621 3.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2548 -135.3807 -156.2259 0.0720 0.0973 -5.4339

JOB |

Energies

Energy Value Units
SCF Done: -1001.58402868 Eh
Zero-point correction 0.383151 Eh
Thermal correction to Energy 0.405365 Eh
Thermal correction to Enthalpy 0.406309 Eh
Thermal correction to Gibbs Free Energy 0.328045 Eh
Sum of electronic and zero-point Energies -1001.200878 Eh
Sum of electronic and thermal Energies -1001.178664 Eh
Sum of electronic and thermal Enthalpies -1001.177720 Eh
Sum of electronic and thermal Free Energies -1001.255984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 3.3542 -0.3921 3.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2541 -134.3481 -157.4864 0.0008 0.0051 -1.0196

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