GENERAL INFO

Title: 000221935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130361
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: -695.002010947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6815 0.0842 0.0001 2.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2779 -92.4347 -94.8629 2.4256 -0.0016 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -695.002005499 Eh
Zero-point correction 0.307518 Eh
Thermal correction to Energy 0.323465 Eh
Thermal correction to Enthalpy 0.324409 Eh
Thermal correction to Gibbs Free Energy 0.264298 Eh
Sum of electronic and zero-point Energies -694.694488 Eh
Sum of electronic and thermal Energies -694.678541 Eh
Sum of electronic and thermal Enthalpies -694.677596 Eh
Sum of electronic and thermal Free Energies -694.737707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6820 -0.0690 -0.0001 2.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0864 -92.4084 -94.8630 -2.4655 0.0017 0.0015

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