GENERAL INFO

Title: 000273913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170217
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: -614.364586249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8933 -2.6077 1.3079 4.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8827 -82.0232 -77.5427 1.2441 -6.3961 -0.5227

JOB |

Energies

Energy Value Units
SCF Done: -614.364634162 Eh
Zero-point correction 0.225448 Eh
Thermal correction to Energy 0.237146 Eh
Thermal correction to Enthalpy 0.238090 Eh
Thermal correction to Gibbs Free Energy 0.188042 Eh
Sum of electronic and zero-point Energies -614.139187 Eh
Sum of electronic and thermal Energies -614.127488 Eh
Sum of electronic and thermal Enthalpies -614.126544 Eh
Sum of electronic and thermal Free Energies -614.176592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9569 -1.2256 -2.5761 4.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9522 -77.3723 -82.4689 6.2722 1.8182 0.7222

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