GENERAL INFO

Title: 000230683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O3
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: -613.171770396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6355 0.0825 0.2464 0.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3857 -70.7874 -77.8634 4.7583 8.7653 3.3682

JOB |

Energies

Energy Value Units
SCF Done: -613.171708618 Eh
Zero-point correction 0.198907 Eh
Thermal correction to Energy 0.211778 Eh
Thermal correction to Enthalpy 0.212722 Eh
Thermal correction to Gibbs Free Energy 0.157829 Eh
Sum of electronic and zero-point Energies -612.972801 Eh
Sum of electronic and thermal Energies -612.959931 Eh
Sum of electronic and thermal Enthalpies -612.958987 Eh
Sum of electronic and thermal Free Energies -613.013880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6442 -0.1273 0.1997 0.6863

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1465 -69.5066 -78.4721 6.4818 -7.6592 -1.8133

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