GENERAL INFO

Title: 000042151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32032
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: -891.128423320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4368 0.8182 -0.5035 2.6193

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0177 -128.1500 -123.3457 -7.0797 8.6175 -2.4514

JOB |

Energies

Energy Value Units
SCF Done: -891.128433837 Eh
Zero-point correction 0.441874 Eh
Thermal correction to Energy 0.468542 Eh
Thermal correction to Enthalpy 0.469486 Eh
Thermal correction to Gibbs Free Energy 0.379825 Eh
Sum of electronic and zero-point Energies -890.686560 Eh
Sum of electronic and thermal Energies -890.659892 Eh
Sum of electronic and thermal Enthalpies -890.658948 Eh
Sum of electronic and thermal Free Energies -890.748609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4754 -0.6245 0.5838 2.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0817 -127.5110 -123.5066 7.1991 -8.6571 -2.6804

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