GENERAL INFO

Title: 000010269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 O 2
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: -735.440786857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6291 0.2946 0.0219 0.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3277 -104.8090 -108.0374 -9.2755 -0.9459 0.4175

JOB |

Energies

Energy Value Units
SCF Done: -735.440764865 Eh
Zero-point correction 0.354405 Eh
Thermal correction to Energy 0.374144 Eh
Thermal correction to Enthalpy 0.375088 Eh
Thermal correction to Gibbs Free Energy 0.308635 Eh
Sum of electronic and zero-point Energies -735.086360 Eh
Sum of electronic and thermal Energies -735.066621 Eh
Sum of electronic and thermal Enthalpies -735.065677 Eh
Sum of electronic and thermal Free Energies -735.132130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6384 0.2756 -0.0111 0.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9093 -104.1252 -108.0870 -9.6902 -0.1411 0.1614

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