GENERAL INFO

Title: 000051165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -613.081159448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6822 0.2950 0.7616 4.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7639 -71.3475 -71.8899 11.1155 0.3268 2.3649

JOB |

Energies

Energy Value Units
SCF Done: -613.081160120 Eh
Zero-point correction 0.198388 Eh
Thermal correction to Energy 0.211112 Eh
Thermal correction to Enthalpy 0.212056 Eh
Thermal correction to Gibbs Free Energy 0.158512 Eh
Sum of electronic and zero-point Energies -612.882773 Eh
Sum of electronic and thermal Energies -612.870048 Eh
Sum of electronic and thermal Enthalpies -612.869104 Eh
Sum of electronic and thermal Free Energies -612.922648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7089 -0.1092 -0.6421 4.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0147 -73.4871 -70.3956 -10.0197 5.6465 -1.2645

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