GENERAL INFO

Title: 000039637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 1 O 3
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: -1090.63017513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6683 0.6565 1.0494 2.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8651 -125.7612 -144.9314 -10.1363 7.0434 -0.7838

JOB |

Energies

Energy Value Units
SCF Done: -1090.63017819 Eh
Zero-point correction 0.350462 Eh
Thermal correction to Energy 0.370840 Eh
Thermal correction to Enthalpy 0.371784 Eh
Thermal correction to Gibbs Free Energy 0.300269 Eh
Sum of electronic and zero-point Energies -1090.279716 Eh
Sum of electronic and thermal Energies -1090.259338 Eh
Sum of electronic and thermal Enthalpies -1090.258394 Eh
Sum of electronic and thermal Free Energies -1090.329909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6888 0.6604 1.0142 2.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4318 -125.4254 -144.9496 -9.6921 7.3055 -1.8477

Report data Creative Commons License
This HTML file Creative Commons License