GENERAL INFO

Title: 000265633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O3
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: -614.314606758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1332 3.6568 0.1159 3.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9972 -83.8797 -80.5954 -5.1097 0.7604 -4.8172

JOB |

Energies

Energy Value Units
SCF Done: -614.314610294 Eh
Zero-point correction 0.221612 Eh
Thermal correction to Energy 0.235459 Eh
Thermal correction to Enthalpy 0.236403 Eh
Thermal correction to Gibbs Free Energy 0.180802 Eh
Sum of electronic and zero-point Energies -614.092998 Eh
Sum of electronic and thermal Energies -614.079152 Eh
Sum of electronic and thermal Enthalpies -614.078207 Eh
Sum of electronic and thermal Free Energies -614.133808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1252 -3.6583 -0.1436 3.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9970 -83.3996 -80.6701 5.0297 -0.7141 -4.7888

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