GENERAL INFO

Title: 000278209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O2
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: -697.381792051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6447 -1.1674 1.6406 2.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9465 -107.7735 -97.6159 9.5306 -4.3086 -2.4779

JOB |

Energies

Energy Value Units
SCF Done: -697.381684240 Eh
Zero-point correction 0.353312 Eh
Thermal correction to Energy 0.370699 Eh
Thermal correction to Enthalpy 0.371643 Eh
Thermal correction to Gibbs Free Energy 0.309082 Eh
Sum of electronic and zero-point Energies -697.028372 Eh
Sum of electronic and thermal Energies -697.010985 Eh
Sum of electronic and thermal Enthalpies -697.010041 Eh
Sum of electronic and thermal Free Energies -697.072603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6862 -1.1719 1.6207 2.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4279 -107.1715 -97.6377 9.7903 -4.0093 -2.7916

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