GENERAL INFO

Title: 000136297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -891.247375787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0713 0.8996 0.4458 1.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8622 -123.0791 -126.8499 -11.6144 2.3963 -1.0113

JOB |

Energies

Energy Value Units
SCF Done: -891.247367814 Eh
Zero-point correction 0.452124 Eh
Thermal correction to Energy 0.472476 Eh
Thermal correction to Enthalpy 0.473420 Eh
Thermal correction to Gibbs Free Energy 0.405669 Eh
Sum of electronic and zero-point Energies -890.795244 Eh
Sum of electronic and thermal Energies -890.774892 Eh
Sum of electronic and thermal Enthalpies -890.773948 Eh
Sum of electronic and thermal Free Energies -890.841699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0742 0.8978 -0.4490 1.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8779 -123.0285 -126.8254 11.6544 2.1774 1.0457

Report data Creative Commons License
This HTML file Creative Commons License