GENERAL INFO

Title: 000107664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -846.044912589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2975 -0.1393 -0.9623 1.6214

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9810 -103.6038 -121.2733 -15.7954 7.4041 -5.4231

JOB |

Energies

Energy Value Units
SCF Done: -846.044920371 Eh
Zero-point correction 0.307781 Eh
Thermal correction to Energy 0.326138 Eh
Thermal correction to Enthalpy 0.327082 Eh
Thermal correction to Gibbs Free Energy 0.261993 Eh
Sum of electronic and zero-point Energies -845.737140 Eh
Sum of electronic and thermal Energies -845.718783 Eh
Sum of electronic and thermal Enthalpies -845.717838 Eh
Sum of electronic and thermal Free Energies -845.782927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3065 0.0955 0.9559 1.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7083 -101.4262 -122.8729 16.6202 3.7622 1.1775

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