GENERAL INFO

Title: 000183189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 O 1
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: -1001.65362602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0821 -1.0775 -1.4409 1.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5262 -133.4167 -159.1493 -1.8161 -4.7040 -5.4084

JOB |

Energies

Energy Value Units
SCF Done: -1001.65342734 Eh
Zero-point correction 0.389238 Eh
Thermal correction to Energy 0.409046 Eh
Thermal correction to Enthalpy 0.409991 Eh
Thermal correction to Gibbs Free Energy 0.340750 Eh
Sum of electronic and zero-point Energies -1001.264189 Eh
Sum of electronic and thermal Energies -1001.244381 Eh
Sum of electronic and thermal Enthalpies -1001.243437 Eh
Sum of electronic and thermal Free Energies -1001.312678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1456 1.0980 -1.4211 1.8018

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6899 -133.2336 -158.9811 -2.0870 4.5501 5.5030

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