GENERAL INFO

Title: 000269933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174045
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: -695.995389192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9451 -1.5683 0.0000 1.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1760 -95.2206 -105.2621 9.9186 0.0006 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -695.995393284 Eh
Zero-point correction 0.320935 Eh
Thermal correction to Energy 0.334284 Eh
Thermal correction to Enthalpy 0.335228 Eh
Thermal correction to Gibbs Free Energy 0.281678 Eh
Sum of electronic and zero-point Energies -695.674459 Eh
Sum of electronic and thermal Energies -695.661109 Eh
Sum of electronic and thermal Enthalpies -695.660165 Eh
Sum of electronic and thermal Free Energies -695.713716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9292 -1.5778 0.0000 1.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0719 -95.4424 -105.2620 10.0644 0.0006 0.0008

Report data Creative Commons License
This HTML file Creative Commons License