GENERAL INFO

Title: 000192829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1183.21307673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0489 -2.6798 -0.3358 4.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8317 -87.8229 -157.1878 -9.4747 5.9200 0.0965

JOB |

Energies

Energy Value Units
SCF Done: -1183.21308820 Eh
Zero-point correction 0.362559 Eh
Thermal correction to Energy 0.385130 Eh
Thermal correction to Enthalpy 0.386074 Eh
Thermal correction to Gibbs Free Energy 0.310587 Eh
Sum of electronic and zero-point Energies -1182.850529 Eh
Sum of electronic and thermal Energies -1182.827958 Eh
Sum of electronic and thermal Enthalpies -1182.827014 Eh
Sum of electronic and thermal Free Energies -1182.902501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2209 -3.3463 0.7243 5.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9304 -86.2369 -157.4542 10.7999 2.0404 1.1904

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