GENERAL INFO

Title: 000221784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O2
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: -695.030128119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4719 -0.4961 1.6775 1.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0187 -89.4457 -101.4674 -5.2420 5.1037 8.8907

JOB |

Energies

Energy Value Units
SCF Done: -695.030129903 Eh
Zero-point correction 0.304442 Eh
Thermal correction to Energy 0.322117 Eh
Thermal correction to Enthalpy 0.323062 Eh
Thermal correction to Gibbs Free Energy 0.255503 Eh
Sum of electronic and zero-point Energies -694.725688 Eh
Sum of electronic and thermal Energies -694.708012 Eh
Sum of electronic and thermal Enthalpies -694.707068 Eh
Sum of electronic and thermal Free Energies -694.774627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4025 -0.4287 -1.7138 1.8119

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8527 -89.4374 -102.7611 4.9048 4.5778 -8.6153

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