GENERAL INFO

Title: 000189539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -1222.16224390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1206 -1.3442 -1.2552 12.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.2077 -157.4337 -146.8768 -7.5858 15.0345 7.6061

JOB |

Energies

Energy Value Units
SCF Done: -1222.16223911 Eh
Zero-point correction 0.386546 Eh
Thermal correction to Energy 0.412675 Eh
Thermal correction to Enthalpy 0.413619 Eh
Thermal correction to Gibbs Free Energy 0.325275 Eh
Sum of electronic and zero-point Energies -1221.775693 Eh
Sum of electronic and thermal Energies -1221.749564 Eh
Sum of electronic and thermal Enthalpies -1221.748620 Eh
Sum of electronic and thermal Free Energies -1221.836964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1271 1.2942 1.2473 12.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.3422 -145.8085 -159.0712 14.2472 -10.3710 6.3701

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