GENERAL INFO

Title: 000150165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100118
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: -807.794128961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4485 1.4601 -0.0006 3.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7541 -99.7263 -120.6906 -9.2504 0.0084 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -807.794131126 Eh
Zero-point correction 0.290955 Eh
Thermal correction to Energy 0.306069 Eh
Thermal correction to Enthalpy 0.307013 Eh
Thermal correction to Gibbs Free Energy 0.249391 Eh
Sum of electronic and zero-point Energies -807.503177 Eh
Sum of electronic and thermal Energies -807.488063 Eh
Sum of electronic and thermal Enthalpies -807.487118 Eh
Sum of electronic and thermal Free Energies -807.544740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4448 -1.4689 0.0006 3.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1734 -99.6092 -120.6907 9.0100 -0.0080 -0.0067

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