GENERAL INFO

Title: 000242487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28O2
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: -890.063645697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7088 -2.4654 1.2331 3.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4406 -126.8233 -125.2188 4.6434 8.0761 0.6782

JOB |

Energies

Energy Value Units
SCF Done: -890.063659313 Eh
Zero-point correction 0.428874 Eh
Thermal correction to Energy 0.448561 Eh
Thermal correction to Enthalpy 0.449505 Eh
Thermal correction to Gibbs Free Energy 0.382936 Eh
Sum of electronic and zero-point Energies -889.634785 Eh
Sum of electronic and thermal Energies -889.615099 Eh
Sum of electronic and thermal Enthalpies -889.614155 Eh
Sum of electronic and thermal Free Energies -889.680724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7069 -2.4871 1.1914 3.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6688 -127.0394 -125.1958 4.6379 7.9074 0.7753

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