GENERAL INFO

Title: 000265634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166450
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: -614.314124241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5201 0.2660 -1.4558 2.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2650 -72.9353 -78.5969 0.8704 4.7770 -0.0280

JOB |

Energies

Energy Value Units
SCF Done: -614.314112580 Eh
Zero-point correction 0.220989 Eh
Thermal correction to Energy 0.234899 Eh
Thermal correction to Enthalpy 0.235843 Eh
Thermal correction to Gibbs Free Energy 0.179876 Eh
Sum of electronic and zero-point Energies -614.093124 Eh
Sum of electronic and thermal Energies -614.079214 Eh
Sum of electronic and thermal Enthalpies -614.078270 Eh
Sum of electronic and thermal Free Energies -614.134237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5499 0.2271 1.4311 2.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6381 -72.7543 -78.5689 -1.8110 4.6734 -0.8287

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