GENERAL INFO

Title: 000122418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91993
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: -891.291104871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0317 -1.1131 -0.3971 1.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7422 -120.2201 -132.0098 -4.0241 -4.8897 -3.6482

JOB |

Energies

Energy Value Units
SCF Done: -891.291004847 Eh
Zero-point correction 0.446689 Eh
Thermal correction to Energy 0.470036 Eh
Thermal correction to Enthalpy 0.470980 Eh
Thermal correction to Gibbs Free Energy 0.390094 Eh
Sum of electronic and zero-point Energies -890.844315 Eh
Sum of electronic and thermal Energies -890.820969 Eh
Sum of electronic and thermal Enthalpies -890.820025 Eh
Sum of electronic and thermal Free Energies -890.900910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0218 -1.0383 -0.5828 1.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0952 -119.2188 -132.7750 -3.5616 -5.8111 -1.3884

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