GENERAL INFO

Title: 000036376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 O 2
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: -959.026306701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0770 2.8093 0.7561 2.9103

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9438 -132.0144 -137.4691 15.7852 -9.7246 -7.8096

JOB |

Energies

Energy Value Units
SCF Done: -959.026363749 Eh
Zero-point correction 0.305097 Eh
Thermal correction to Energy 0.323572 Eh
Thermal correction to Enthalpy 0.324517 Eh
Thermal correction to Gibbs Free Energy 0.257574 Eh
Sum of electronic and zero-point Energies -958.721267 Eh
Sum of electronic and thermal Energies -958.702791 Eh
Sum of electronic and thermal Enthalpies -958.701847 Eh
Sum of electronic and thermal Free Energies -958.768790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1251 -2.8912 0.3098 2.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8325 -135.6993 -136.2897 13.3610 9.2730 6.7319

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