GENERAL INFO

Title: 000175761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106981
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: -614.230055774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6901 0.0002 -0.2306 4.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0998 -79.9494 -79.8094 0.0011 -1.2739 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -614.230055488 Eh
Zero-point correction 0.219706 Eh
Thermal correction to Energy 0.231910 Eh
Thermal correction to Enthalpy 0.232854 Eh
Thermal correction to Gibbs Free Energy 0.181805 Eh
Sum of electronic and zero-point Energies -614.010349 Eh
Sum of electronic and thermal Energies -613.998146 Eh
Sum of electronic and thermal Enthalpies -613.997202 Eh
Sum of electronic and thermal Free Energies -614.048251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6864 0.0000 -0.2983 4.6959

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4619 -79.9492 -79.7666 0.0003 1.4410 0.0000

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