GENERAL INFO

Title: 000098083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62159
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: -425.029229162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2141 -0.3014 0.1689 1.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8888 -60.5642 -55.5654 0.5343 0.6971 -2.4004

JOB |

Energies

Energy Value Units
SCF Done: -425.029209227 Eh
Zero-point correction 0.199600 Eh
Thermal correction to Energy 0.210160 Eh
Thermal correction to Enthalpy 0.211104 Eh
Thermal correction to Gibbs Free Energy 0.163759 Eh
Sum of electronic and zero-point Energies -424.829609 Eh
Sum of electronic and thermal Energies -424.819049 Eh
Sum of electronic and thermal Enthalpies -424.818105 Eh
Sum of electronic and thermal Free Energies -424.865451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2152 0.3247 -0.1038 1.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8224 -59.8172 -56.3502 -0.3772 -0.6529 -3.0119

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