GENERAL INFO

Title: 000230025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O2
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: -463.006400820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8079 0.3397 -0.2107 1.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6128 -57.0993 -61.2944 -0.7888 6.1470 -1.6250

JOB |

Energies

Energy Value Units
SCF Done: -463.006385389 Eh
Zero-point correction 0.202469 Eh
Thermal correction to Energy 0.214672 Eh
Thermal correction to Enthalpy 0.215616 Eh
Thermal correction to Gibbs Free Energy 0.162898 Eh
Sum of electronic and zero-point Energies -462.803916 Eh
Sum of electronic and thermal Energies -462.791714 Eh
Sum of electronic and thermal Enthalpies -462.790770 Eh
Sum of electronic and thermal Free Energies -462.843488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8012 0.4129 0.1171 1.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9002 -56.9983 -60.9427 1.3939 5.7502 1.2640

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