GENERAL INFO

Title: 000164914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 O 3
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: -961.628087740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2551 2.1970 1.7639 3.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9330 -127.5912 -128.1029 13.9671 11.8354 -4.9564

JOB |

Energies

Energy Value Units
SCF Done: -961.628047295 Eh
Zero-point correction 0.359824 Eh
Thermal correction to Energy 0.381665 Eh
Thermal correction to Enthalpy 0.382609 Eh
Thermal correction to Gibbs Free Energy 0.307100 Eh
Sum of electronic and zero-point Energies -961.268223 Eh
Sum of electronic and thermal Energies -961.246382 Eh
Sum of electronic and thermal Enthalpies -961.245438 Eh
Sum of electronic and thermal Free Energies -961.320947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1706 2.0727 1.9600 3.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6687 -127.4527 -129.2907 12.5805 12.5760 -5.3683

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