GENERAL INFO

Title: 000252575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O3
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -614.300645871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3694 -1.9529 0.0018 2.3851

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1734 -72.9719 -82.9151 -1.2559 0.0018 -0.0096

JOB |

Energies

Energy Value Units
SCF Done: -614.300646476 Eh
Zero-point correction 0.221921 Eh
Thermal correction to Energy 0.234284 Eh
Thermal correction to Enthalpy 0.235228 Eh
Thermal correction to Gibbs Free Energy 0.183373 Eh
Sum of electronic and zero-point Energies -614.078725 Eh
Sum of electronic and thermal Energies -614.066363 Eh
Sum of electronic and thermal Enthalpies -614.065418 Eh
Sum of electronic and thermal Free Energies -614.117274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3722 -1.9509 -0.0001 2.3851

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5606 -72.8622 -82.9150 -1.0005 0.0003 -0.0003

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