GENERAL INFO

Title: 000118562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -803.438421646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7540 -0.6180 0.1004 1.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2756 -104.1251 -108.3511 7.4094 -0.1170 -0.3214

JOB |

Energies

Energy Value Units
SCF Done: -803.438413620 Eh
Zero-point correction 0.228711 Eh
Thermal correction to Energy 0.244154 Eh
Thermal correction to Enthalpy 0.245098 Eh
Thermal correction to Gibbs Free Energy 0.182627 Eh
Sum of electronic and zero-point Energies -803.209703 Eh
Sum of electronic and thermal Energies -803.194260 Eh
Sum of electronic and thermal Enthalpies -803.193316 Eh
Sum of electronic and thermal Free Energies -803.255787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7553 0.6176 0.0748 1.8622

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2338 -104.1542 -108.3783 7.2633 0.0529 0.0997

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