GENERAL INFO

Title: 000272402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O3
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: -688.093013640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5645 -2.7623 4.0164 6.6780

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6101 -83.6310 -91.4866 1.4047 -15.6624 -2.9976

JOB |

Energies

Energy Value Units
SCF Done: -688.093010566 Eh
Zero-point correction 0.190682 Eh
Thermal correction to Energy 0.202536 Eh
Thermal correction to Enthalpy 0.203480 Eh
Thermal correction to Gibbs Free Energy 0.151865 Eh
Sum of electronic and zero-point Energies -687.902329 Eh
Sum of electronic and thermal Energies -687.890475 Eh
Sum of electronic and thermal Enthalpies -687.889531 Eh
Sum of electronic and thermal Free Energies -687.941146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5193 -2.6665 4.1306 6.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4647 -83.8307 -91.9813 0.9893 -15.3421 -3.0582

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