GENERAL INFO

Title: 000016347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 2 O 2
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: -1110.03122886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5700 0.0101 -1.5349 2.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8830 -157.1172 -151.2814 0.1934 -2.7188 -0.8954

JOB |

Energies

Energy Value Units
SCF Done: -1110.03120447 Eh
Zero-point correction 0.387392 Eh
Thermal correction to Energy 0.410609 Eh
Thermal correction to Enthalpy 0.411553 Eh
Thermal correction to Gibbs Free Energy 0.332594 Eh
Sum of electronic and zero-point Energies -1109.643813 Eh
Sum of electronic and thermal Energies -1109.620595 Eh
Sum of electronic and thermal Enthalpies -1109.619651 Eh
Sum of electronic and thermal Free Energies -1109.698611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5390 -0.1083 1.5819 2.9934

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2136 -157.1003 -151.3208 -1.0212 2.9962 -0.8754

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