GENERAL INFO

Title: 000184622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 O 1
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: -807.740736245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1811 -0.4571 -1.4867 1.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6909 -105.9725 -113.7233 0.9739 -1.0079 -4.3587

JOB |

Energies

Energy Value Units
SCF Done: -807.740747199 Eh
Zero-point correction 0.288166 Eh
Thermal correction to Energy 0.305060 Eh
Thermal correction to Enthalpy 0.306004 Eh
Thermal correction to Gibbs Free Energy 0.242744 Eh
Sum of electronic and zero-point Energies -807.452581 Eh
Sum of electronic and thermal Energies -807.435687 Eh
Sum of electronic and thermal Enthalpies -807.434743 Eh
Sum of electronic and thermal Free Energies -807.498003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2928 0.3518 1.4974 1.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0418 -105.0270 -114.3933 -0.0733 0.8442 -3.7567

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