GENERAL INFO

Title: 000254055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O
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: -810.156403410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -3.5132 -0.0024 3.5132

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7081 -126.9564 -120.4290 -0.0012 6.0957 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -810.156540369 Eh
Zero-point correction 0.332113 Eh
Thermal correction to Energy 0.348907 Eh
Thermal correction to Enthalpy 0.349852 Eh
Thermal correction to Gibbs Free Energy 0.286204 Eh
Sum of electronic and zero-point Energies -809.824427 Eh
Sum of electronic and thermal Energies -809.807633 Eh
Sum of electronic and thermal Enthalpies -809.806689 Eh
Sum of electronic and thermal Free Energies -809.870337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -3.5139 0.0020 3.5139

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7271 -127.8494 -121.4068 0.0009 3.9852 -0.0009

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