GENERAL INFO

Title: 000236095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136688
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: -695.034230370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6681 -1.1510 -2.0951 2.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5262 -98.5210 -95.9660 -5.7876 2.9649 -1.1757

JOB |

Energies

Energy Value Units
SCF Done: -695.034178428 Eh
Zero-point correction 0.306349 Eh
Thermal correction to Energy 0.324019 Eh
Thermal correction to Enthalpy 0.324963 Eh
Thermal correction to Gibbs Free Energy 0.258356 Eh
Sum of electronic and zero-point Energies -694.727830 Eh
Sum of electronic and thermal Energies -694.710160 Eh
Sum of electronic and thermal Enthalpies -694.709216 Eh
Sum of electronic and thermal Free Energies -694.775823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0042 2.0695 0.9320 2.4819

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0301 -95.5768 -99.5927 3.7892 -4.5022 -2.1488

Report data Creative Commons License
This HTML file Creative Commons License