GENERAL INFO

Title: 000151432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 O 1
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: -814.921475270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7463 1.7029 0.8805 3.3492

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2606 -122.1155 -121.7561 -12.1549 -5.1701 -2.4101

JOB |

Energies

Energy Value Units
SCF Done: -814.921487118 Eh
Zero-point correction 0.425359 Eh
Thermal correction to Energy 0.444009 Eh
Thermal correction to Enthalpy 0.444953 Eh
Thermal correction to Gibbs Free Energy 0.380440 Eh
Sum of electronic and zero-point Energies -814.496128 Eh
Sum of electronic and thermal Energies -814.477478 Eh
Sum of electronic and thermal Enthalpies -814.476534 Eh
Sum of electronic and thermal Free Energies -814.541047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7230 1.7258 0.9081 3.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0755 -122.2591 -121.8781 -12.2615 -5.4034 -2.5265

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