GENERAL INFO

Title: 000078437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -651.966031070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2420 -4.0308 -0.1540 4.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4616 -97.5720 -98.1154 -6.7841 0.0940 -0.2387

JOB |

Energies

Energy Value Units
SCF Done: -651.965986064 Eh
Zero-point correction 0.200406 Eh
Thermal correction to Energy 0.212137 Eh
Thermal correction to Enthalpy 0.213081 Eh
Thermal correction to Gibbs Free Energy 0.162425 Eh
Sum of electronic and zero-point Energies -651.765580 Eh
Sum of electronic and thermal Energies -651.753850 Eh
Sum of electronic and thermal Enthalpies -651.752905 Eh
Sum of electronic and thermal Free Energies -651.803561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4008 -3.9815 0.0054 4.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9916 -96.7464 -98.1025 7.5698 -0.0145 0.0313

Report data Creative Commons License
This HTML file Creative Commons License