GENERAL INFO

Title: 000243350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18O
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: -808.925399069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1231 0.3028 -2.8231 2.8420

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8904 -112.3884 -116.5916 -0.2585 0.1099 -4.4152

JOB |

Energies

Energy Value Units
SCF Done: -808.925407001 Eh
Zero-point correction 0.312030 Eh
Thermal correction to Energy 0.328443 Eh
Thermal correction to Enthalpy 0.329387 Eh
Thermal correction to Gibbs Free Energy 0.267161 Eh
Sum of electronic and zero-point Energies -808.613377 Eh
Sum of electronic and thermal Energies -808.596964 Eh
Sum of electronic and thermal Enthalpies -808.596020 Eh
Sum of electronic and thermal Free Energies -808.658246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2345 -0.0864 -2.8313 2.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9586 -113.0399 -115.9260 -0.2387 -0.3555 4.6107

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