GENERAL INFO

Title: 000262248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168585
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: -614.323812811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3005 -4.0939 -4.7514 6.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8819 -75.6549 -77.6736 -6.0714 -3.7992 -6.3293

JOB |

Energies

Energy Value Units
SCF Done: -614.323835599 Eh
Zero-point correction 0.223957 Eh
Thermal correction to Energy 0.235912 Eh
Thermal correction to Enthalpy 0.236856 Eh
Thermal correction to Gibbs Free Energy 0.186104 Eh
Sum of electronic and zero-point Energies -614.099879 Eh
Sum of electronic and thermal Energies -614.087924 Eh
Sum of electronic and thermal Enthalpies -614.086979 Eh
Sum of electronic and thermal Free Energies -614.137732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8177 4.0730 4.8755 6.4054

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3444 -77.0077 -78.1185 7.0260 3.4415 -6.7038

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