GENERAL INFO

Title: 000227769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O3
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: -611.930332119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2062 1.0177 1.3649 1.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7698 -78.7548 -72.8212 6.6068 7.1368 -7.2966

JOB |

Energies

Energy Value Units
SCF Done: -611.930329286 Eh
Zero-point correction 0.177272 Eh
Thermal correction to Energy 0.188795 Eh
Thermal correction to Enthalpy 0.189739 Eh
Thermal correction to Gibbs Free Energy 0.138281 Eh
Sum of electronic and zero-point Energies -611.753058 Eh
Sum of electronic and thermal Energies -611.741534 Eh
Sum of electronic and thermal Enthalpies -611.740590 Eh
Sum of electronic and thermal Free Energies -611.792048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0687 0.6306 -1.5934 1.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5644 -73.7262 -78.9848 -4.2790 8.0177 7.3221

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