GENERAL INFO

Title: 000231981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O4
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: -687.098957718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6972 0.4289 -0.8196 1.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7738 -70.0424 -87.0883 1.0485 -7.0147 0.3784

JOB |

Energies

Energy Value Units
SCF Done: -687.098932961 Eh
Zero-point correction 0.182111 Eh
Thermal correction to Energy 0.194734 Eh
Thermal correction to Enthalpy 0.195678 Eh
Thermal correction to Gibbs Free Energy 0.140798 Eh
Sum of electronic and zero-point Energies -686.916822 Eh
Sum of electronic and thermal Energies -686.904199 Eh
Sum of electronic and thermal Enthalpies -686.903255 Eh
Sum of electronic and thermal Free Energies -686.958135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6955 -0.5981 -0.7070 1.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8194 -70.9951 -86.0501 2.7413 6.7185 -3.6170

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