GENERAL INFO

Title: 000238625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O2
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: -806.803447372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.1242 -0.0004 0.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5086 -100.5907 -109.2084 -0.0394 -22.5012 -0.0156

JOB |

Energies

Energy Value Units
SCF Done: -806.803485004 Eh
Zero-point correction 0.278865 Eh
Thermal correction to Energy 0.296638 Eh
Thermal correction to Enthalpy 0.297582 Eh
Thermal correction to Gibbs Free Energy 0.229933 Eh
Sum of electronic and zero-point Energies -806.524620 Eh
Sum of electronic and thermal Energies -806.506847 Eh
Sum of electronic and thermal Enthalpies -806.505903 Eh
Sum of electronic and thermal Free Energies -806.573552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.1242 -0.0004 0.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3149 -100.5690 -107.4032 -0.0050 -20.3923 -0.0017

Report data Creative Commons License
This HTML file Creative Commons License