GENERAL INFO

Title: 000057959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 N 2 O 4
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: -1221.12718826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1543 -6.7459 1.0858 6.8345

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1368 -178.5575 -162.6274 -14.0731 12.3441 0.8172

JOB |

Energies

Energy Value Units
SCF Done: -1221.12716270 Eh
Zero-point correction 0.368147 Eh
Thermal correction to Energy 0.393057 Eh
Thermal correction to Enthalpy 0.394002 Eh
Thermal correction to Gibbs Free Energy 0.308340 Eh
Sum of electronic and zero-point Energies -1220.759015 Eh
Sum of electronic and thermal Energies -1220.734105 Eh
Sum of electronic and thermal Enthalpies -1220.733161 Eh
Sum of electronic and thermal Free Energies -1220.818822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2986 6.6842 1.3941 6.8346

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4008 -180.1856 -163.0598 -8.9723 -12.1839 -2.5904

Report data Creative Commons License
This HTML file Creative Commons License