GENERAL INFO

Title: 000153194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 3
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: -996.106049701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6544 0.7893 1.6913 4.1034

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4274 -121.2538 -138.4013 -7.4465 -2.9354 3.3543

JOB |

Energies

Energy Value Units
SCF Done: -996.106118056 Eh
Zero-point correction 0.304475 Eh
Thermal correction to Energy 0.323342 Eh
Thermal correction to Enthalpy 0.324286 Eh
Thermal correction to Gibbs Free Energy 0.258343 Eh
Sum of electronic and zero-point Energies -995.801643 Eh
Sum of electronic and thermal Energies -995.782776 Eh
Sum of electronic and thermal Enthalpies -995.781832 Eh
Sum of electronic and thermal Free Energies -995.847775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6938 -0.4594 -1.7260 4.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6880 -120.2565 -138.1134 8.3280 2.5752 3.9119

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