GENERAL INFO

Title: 000227180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143407
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: -463.092371156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3065 0.9773 -0.5261 1.1515

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1040 -59.3793 -63.8048 -1.4606 -0.1707 -1.9400

JOB |

Energies

Energy Value Units
SCF Done: -463.092314334 Eh
Zero-point correction 0.208584 Eh
Thermal correction to Energy 0.218427 Eh
Thermal correction to Enthalpy 0.219371 Eh
Thermal correction to Gibbs Free Energy 0.173137 Eh
Sum of electronic and zero-point Energies -462.883730 Eh
Sum of electronic and thermal Energies -462.873887 Eh
Sum of electronic and thermal Enthalpies -462.872943 Eh
Sum of electronic and thermal Free Energies -462.919177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3061 1.0645 -0.3155 1.1517

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0434 -58.8892 -64.4100 -1.2861 -0.0556 -0.9647

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