GENERAL INFO

Title: 000285760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O4
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: -689.508367974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4145 0.0071 -0.0666 1.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7884 -97.2131 -79.4443 0.1615 3.4291 -0.7362

JOB |

Energies

Energy Value Units
SCF Done: -689.508366181 Eh
Zero-point correction 0.225282 Eh
Thermal correction to Energy 0.239860 Eh
Thermal correction to Enthalpy 0.240804 Eh
Thermal correction to Gibbs Free Energy 0.181703 Eh
Sum of electronic and zero-point Energies -689.283084 Eh
Sum of electronic and thermal Energies -689.268507 Eh
Sum of electronic and thermal Enthalpies -689.267562 Eh
Sum of electronic and thermal Free Energies -689.326663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4150 -0.0197 -0.0491 1.4160

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5351 -97.2451 -79.5005 -0.0979 -3.1338 -0.0968

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