GENERAL INFO

Title: 000068049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 20 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: -1076.51549642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0755 3.1058 0.6281 3.1696

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3125 -150.0281 -143.5436 -4.2478 1.2022 -2.9266

JOB |

Energies

Energy Value Units
SCF Done: -1076.51542081 Eh
Zero-point correction 0.373766 Eh
Thermal correction to Energy 0.395579 Eh
Thermal correction to Enthalpy 0.396523 Eh
Thermal correction to Gibbs Free Energy 0.321236 Eh
Sum of electronic and zero-point Energies -1076.141655 Eh
Sum of electronic and thermal Energies -1076.119842 Eh
Sum of electronic and thermal Enthalpies -1076.118898 Eh
Sum of electronic and thermal Free Energies -1076.194185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7801 -0.5538 2.5632 3.1695

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6266 -145.3429 -151.3551 -2.0262 -1.9090 2.7543

Report data Creative Commons License
This HTML file Creative Commons License