GENERAL INFO

Title: 000265792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O2
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: -539.196564763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9409 0.2750 1.6362 1.9074

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6650 -67.8291 -76.4785 -2.7995 5.0728 -0.2000

JOB |

Energies

Energy Value Units
SCF Done: -539.196548655 Eh
Zero-point correction 0.219363 Eh
Thermal correction to Energy 0.229756 Eh
Thermal correction to Enthalpy 0.230700 Eh
Thermal correction to Gibbs Free Energy 0.182797 Eh
Sum of electronic and zero-point Energies -538.977186 Eh
Sum of electronic and thermal Energies -538.966793 Eh
Sum of electronic and thermal Enthalpies -538.965849 Eh
Sum of electronic and thermal Free Energies -539.013752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1367 -1.5159 -0.2202 1.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8612 -75.1296 -68.6264 5.9211 -2.4067 -0.0152

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