GENERAL INFO

Title: 000006457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3629
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: -807.745755895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7170 1.2628 0.8572 1.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2987 -107.9568 -111.9047 0.6656 -2.3189 -1.1847

JOB |

Energies

Energy Value Units
SCF Done: -807.745748260 Eh
Zero-point correction 0.288678 Eh
Thermal correction to Energy 0.305084 Eh
Thermal correction to Enthalpy 0.306028 Eh
Thermal correction to Gibbs Free Energy 0.243588 Eh
Sum of electronic and zero-point Energies -807.457070 Eh
Sum of electronic and thermal Energies -807.440664 Eh
Sum of electronic and thermal Enthalpies -807.439720 Eh
Sum of electronic and thermal Free Energies -807.502160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0887 -1.0589 -0.7331 1.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5059 -107.8948 -111.7674 -0.4397 1.7621 -2.0546

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