GENERAL INFO

Title: 000041054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 3
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: -614.335197413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0420 -0.5473 4.3803 5.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1723 -74.8225 -81.7077 3.3172 -6.2604 -3.4316

JOB |

Energies

Energy Value Units
SCF Done: -614.335043057 Eh
Zero-point correction 0.222215 Eh
Thermal correction to Energy 0.234593 Eh
Thermal correction to Enthalpy 0.235538 Eh
Thermal correction to Gibbs Free Energy 0.185013 Eh
Sum of electronic and zero-point Energies -614.112828 Eh
Sum of electronic and thermal Energies -614.100450 Eh
Sum of electronic and thermal Enthalpies -614.099506 Eh
Sum of electronic and thermal Free Energies -614.150030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9868 -0.8848 4.3763 5.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5903 -73.9556 -82.7251 4.0457 -5.9726 -2.3594

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