GENERAL INFO

Title: 000226113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O2
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: -425.056232927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0663 -0.5944 1.1532 1.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2244 -54.8952 -62.0129 1.2508 0.6401 1.8099

JOB |

Energies

Energy Value Units
SCF Done: -425.056159591 Eh
Zero-point correction 0.198721 Eh
Thermal correction to Energy 0.210048 Eh
Thermal correction to Enthalpy 0.210992 Eh
Thermal correction to Gibbs Free Energy 0.160810 Eh
Sum of electronic and zero-point Energies -424.857439 Eh
Sum of electronic and thermal Energies -424.846112 Eh
Sum of electronic and thermal Enthalpies -424.845167 Eh
Sum of electronic and thermal Free Energies -424.895350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1310 0.8919 0.9354 1.2991

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4333 -56.4062 -60.3011 0.7386 -1.5944 -3.4980

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