GENERAL INFO

Title: 000269563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163531
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: -539.217615598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1423 -0.2222 -1.6878 5.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8831 -69.5402 -69.8061 1.0011 -4.7880 0.7245

JOB |

Energies

Energy Value Units
SCF Done: -539.217595070 Eh
Zero-point correction 0.220798 Eh
Thermal correction to Energy 0.230984 Eh
Thermal correction to Enthalpy 0.231928 Eh
Thermal correction to Gibbs Free Energy 0.186116 Eh
Sum of electronic and zero-point Energies -538.996797 Eh
Sum of electronic and thermal Energies -538.986612 Eh
Sum of electronic and thermal Enthalpies -538.985667 Eh
Sum of electronic and thermal Free Energies -539.031479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1251 0.1389 1.7478 5.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9338 -69.7852 -69.8864 -2.2619 -4.9351 -1.1382

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