GENERAL INFO

Title: 000136661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -807.958122027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3054 1.1318 2.8102 3.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0919 -120.2603 -116.6497 -16.4154 5.5380 -2.2127

JOB |

Energies

Energy Value Units
SCF Done: -807.958163930 Eh
Zero-point correction 0.297924 Eh
Thermal correction to Energy 0.317552 Eh
Thermal correction to Enthalpy 0.318496 Eh
Thermal correction to Gibbs Free Energy 0.249516 Eh
Sum of electronic and zero-point Energies -807.660240 Eh
Sum of electronic and thermal Energies -807.640612 Eh
Sum of electronic and thermal Enthalpies -807.639668 Eh
Sum of electronic and thermal Free Energies -807.708648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3848 0.0524 -2.9676 3.8075

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9267 -127.9884 -117.8606 0.2081 -4.2789 -0.1124

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