GENERAL INFO

Title: 000140826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -811.343358154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7250 0.2268 2.4022 2.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4794 -111.1930 -116.2973 2.6072 1.3642 0.2745

JOB |

Energies

Energy Value Units
SCF Done: -811.343392252 Eh
Zero-point correction 0.354622 Eh
Thermal correction to Energy 0.374170 Eh
Thermal correction to Enthalpy 0.375114 Eh
Thermal correction to Gibbs Free Energy 0.303465 Eh
Sum of electronic and zero-point Energies -810.988770 Eh
Sum of electronic and thermal Energies -810.969223 Eh
Sum of electronic and thermal Enthalpies -810.968278 Eh
Sum of electronic and thermal Free Energies -811.039928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7293 -0.1105 -2.4078 2.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3753 -111.6956 -116.2955 -3.0046 -1.7636 -0.0006

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