GENERAL INFO

Title: 000111180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 N 2 O 2
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: -1145.61428534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 1.6195 0.0004 1.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8722 -140.3442 -155.6814 0.0063 2.6015 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -1145.61429735 Eh
Zero-point correction 0.345290 Eh
Thermal correction to Energy 0.368164 Eh
Thermal correction to Enthalpy 0.369108 Eh
Thermal correction to Gibbs Free Energy 0.286362 Eh
Sum of electronic and zero-point Energies -1145.269007 Eh
Sum of electronic and thermal Energies -1145.246134 Eh
Sum of electronic and thermal Enthalpies -1145.245189 Eh
Sum of electronic and thermal Free Energies -1145.327935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -1.6195 0.0000 1.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8198 -140.4801 -155.7341 0.0049 -2.1968 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License