GENERAL INFO

Title: 000221692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132642
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: -695.025905789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1710 1.4231 0.8889 2.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5028 -98.0317 -95.1689 1.6849 -1.6083 -1.0668

JOB |

Energies

Energy Value Units
SCF Done: -695.025809237 Eh
Zero-point correction 0.306360 Eh
Thermal correction to Energy 0.323722 Eh
Thermal correction to Enthalpy 0.324667 Eh
Thermal correction to Gibbs Free Energy 0.257071 Eh
Sum of electronic and zero-point Energies -694.719449 Eh
Sum of electronic and thermal Energies -694.702087 Eh
Sum of electronic and thermal Enthalpies -694.701143 Eh
Sum of electronic and thermal Free Energies -694.768738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0381 1.0104 -1.4444 2.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7419 -96.7964 -96.5013 -1.5487 -1.1442 1.7431

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