GENERAL INFO

Title: 000273065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10O2
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: -460.691722973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5294 0.7432 -0.4153 4.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0005 -53.9674 -60.2785 -5.1013 0.2828 0.2873

JOB |

Energies

Energy Value Units
SCF Done: -460.691718019 Eh
Zero-point correction 0.160056 Eh
Thermal correction to Energy 0.170513 Eh
Thermal correction to Enthalpy 0.171457 Eh
Thermal correction to Gibbs Free Energy 0.123152 Eh
Sum of electronic and zero-point Energies -460.531662 Eh
Sum of electronic and thermal Energies -460.521205 Eh
Sum of electronic and thermal Enthalpies -460.520261 Eh
Sum of electronic and thermal Free Energies -460.568566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5449 -0.6194 -0.4487 4.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6738 -53.9090 -60.2453 -5.1702 -0.8576 0.4846

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