GENERAL INFO

Title: 000150900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99642
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: -814.888938908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7736 -1.3571 1.1081 1.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3279 -119.3025 -123.0567 8.3887 -7.9891 -0.4226

JOB |

Energies

Energy Value Units
SCF Done: -814.888966221 Eh
Zero-point correction 0.425088 Eh
Thermal correction to Energy 0.443576 Eh
Thermal correction to Enthalpy 0.444521 Eh
Thermal correction to Gibbs Free Energy 0.381035 Eh
Sum of electronic and zero-point Energies -814.463878 Eh
Sum of electronic and thermal Energies -814.445390 Eh
Sum of electronic and thermal Enthalpies -814.444446 Eh
Sum of electronic and thermal Free Energies -814.507931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7583 -1.3390 -1.1397 1.9149

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0226 -119.5114 -123.1101 -8.2266 -8.1074 0.3761

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