GENERAL INFO

Title: 000148162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 2 O 5
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: -1335.44103983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2557 -2.6100 -4.4497 5.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9428 -168.9649 -175.4700 -10.1004 -1.9376 -22.6624

JOB |

Energies

Energy Value Units
SCF Done: -1335.44103196 Eh
Zero-point correction 0.400599 Eh
Thermal correction to Energy 0.427115 Eh
Thermal correction to Enthalpy 0.428060 Eh
Thermal correction to Gibbs Free Energy 0.342235 Eh
Sum of electronic and zero-point Energies -1335.040433 Eh
Sum of electronic and thermal Energies -1335.013917 Eh
Sum of electronic and thermal Enthalpies -1335.012972 Eh
Sum of electronic and thermal Free Energies -1335.098797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4102 -3.8214 3.4055 5.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7826 -184.6312 -160.9072 8.0185 2.5141 19.3672

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