GENERAL INFO

Title: 000081704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 O 4
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: -764.427461859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8130 0.8423 -0.0039 1.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9733 -87.0222 -94.8741 -1.9801 -0.0077 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -764.427430808 Eh
Zero-point correction 0.213923 Eh
Thermal correction to Energy 0.228548 Eh
Thermal correction to Enthalpy 0.229492 Eh
Thermal correction to Gibbs Free Energy 0.171680 Eh
Sum of electronic and zero-point Energies -764.213508 Eh
Sum of electronic and thermal Energies -764.198883 Eh
Sum of electronic and thermal Enthalpies -764.197939 Eh
Sum of electronic and thermal Free Energies -764.255751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7829 -0.9041 0.0036 1.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5432 -87.2471 -94.8739 1.6212 0.0048 -0.0078

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