GENERAL INFO

Title: 000283028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O4
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: -802.466031621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6315 1.4057 0.4595 3.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1671 -96.5979 -100.7401 8.4925 2.7984 -4.3359

JOB |

Energies

Energy Value Units
SCF Done: -802.466018898 Eh
Zero-point correction 0.220625 Eh
Thermal correction to Energy 0.236283 Eh
Thermal correction to Enthalpy 0.237227 Eh
Thermal correction to Gibbs Free Energy 0.177511 Eh
Sum of electronic and zero-point Energies -802.245394 Eh
Sum of electronic and thermal Energies -802.229736 Eh
Sum of electronic and thermal Enthalpies -802.228792 Eh
Sum of electronic and thermal Free Energies -802.288508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6168 -1.4704 -0.3228 3.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1633 -97.5656 -99.9214 -8.5820 -2.0432 -4.6034

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