GENERAL INFO

Title: 000269931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20O
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: -695.988240886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1291 0.0022 1.6299 1.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9425 -95.5673 -106.6178 0.0048 4.3003 -0.0130

JOB |

Energies

Energy Value Units
SCF Done: -695.988279974 Eh
Zero-point correction 0.320785 Eh
Thermal correction to Energy 0.333960 Eh
Thermal correction to Enthalpy 0.334905 Eh
Thermal correction to Gibbs Free Energy 0.281162 Eh
Sum of electronic and zero-point Energies -695.667495 Eh
Sum of electronic and thermal Energies -695.654320 Eh
Sum of electronic and thermal Enthalpies -695.653375 Eh
Sum of electronic and thermal Free Energies -695.707118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1582 -0.0003 1.6092 1.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2952 -95.5674 -106.5345 0.0003 -4.6528 0.0006

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