GENERAL INFO

Title: 000158896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96909
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: -1222.31404520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2375 -2.9241 0.0209 4.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6439 -149.6323 -168.3815 -9.2693 -5.2084 5.5491

JOB |

Energies

Energy Value Units
SCF Done: -1222.31409262 Eh
Zero-point correction 0.389131 Eh
Thermal correction to Energy 0.414718 Eh
Thermal correction to Enthalpy 0.415662 Eh
Thermal correction to Gibbs Free Energy 0.328618 Eh
Sum of electronic and zero-point Energies -1221.924961 Eh
Sum of electronic and thermal Energies -1221.899374 Eh
Sum of electronic and thermal Enthalpies -1221.898430 Eh
Sum of electronic and thermal Free Energies -1221.985475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0022 3.1586 0.2148 4.3631

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8926 -151.2932 -167.3520 6.6673 6.6658 6.3574

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