GENERAL INFO

Title: 000160142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -886.489642780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3565 5.5681 -0.2739 6.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0673 -133.0083 -126.2811 12.8690 0.3751 0.9144

JOB |

Energies

Energy Value Units
SCF Done: -886.489642738 Eh
Zero-point correction 0.358399 Eh
Thermal correction to Energy 0.377617 Eh
Thermal correction to Enthalpy 0.378561 Eh
Thermal correction to Gibbs Free Energy 0.311919 Eh
Sum of electronic and zero-point Energies -886.131244 Eh
Sum of electronic and thermal Energies -886.112026 Eh
Sum of electronic and thermal Enthalpies -886.111081 Eh
Sum of electronic and thermal Free Energies -886.177723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2797 -5.6146 0.2551 6.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8652 -133.4999 -126.2823 -12.7877 -0.3552 0.8850

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