GENERAL INFO

Title: 000007945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -425.051049991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6111 -1.5965 -0.8376 1.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8506 -60.3041 -56.3014 -0.5739 -2.6663 -3.2948

JOB |

Energies

Energy Value Units
SCF Done: -425.051047569 Eh
Zero-point correction 0.199039 Eh
Thermal correction to Energy 0.210513 Eh
Thermal correction to Enthalpy 0.211458 Eh
Thermal correction to Gibbs Free Energy 0.160358 Eh
Sum of electronic and zero-point Energies -424.852009 Eh
Sum of electronic and thermal Energies -424.840534 Eh
Sum of electronic and thermal Enthalpies -424.839590 Eh
Sum of electronic and thermal Free Energies -424.890689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6696 1.6558 0.6591 1.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1006 -61.1075 -55.4527 1.3216 2.8606 -2.6875

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