GENERAL INFO

Title: 000062900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 2
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: -502.361867197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9801 5.2225 0.2170 5.3181

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1417 -77.4788 -66.0578 -10.3938 -0.8641 -0.2160

JOB |

Energies

Energy Value Units
SCF Done: -502.361875914 Eh
Zero-point correction 0.234168 Eh
Thermal correction to Energy 0.246629 Eh
Thermal correction to Enthalpy 0.247574 Eh
Thermal correction to Gibbs Free Energy 0.194892 Eh
Sum of electronic and zero-point Energies -502.127708 Eh
Sum of electronic and thermal Energies -502.115247 Eh
Sum of electronic and thermal Enthalpies -502.114302 Eh
Sum of electronic and thermal Free Energies -502.166984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8036 5.2565 -0.0794 5.3181

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5956 -78.6392 -66.0493 10.6070 -0.5937 -0.1095

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