GENERAL INFO

Title: 000078239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1183.91130781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6285 -6.4807 -1.4560 6.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0880 -145.5707 -164.1168 -1.1612 -7.9373 3.8903

JOB |

Energies

Energy Value Units
SCF Done: -1183.91121802 Eh
Zero-point correction 0.367968 Eh
Thermal correction to Energy 0.391899 Eh
Thermal correction to Enthalpy 0.392844 Eh
Thermal correction to Gibbs Free Energy 0.311387 Eh
Sum of electronic and zero-point Energies -1183.543251 Eh
Sum of electronic and thermal Energies -1183.519319 Eh
Sum of electronic and thermal Enthalpies -1183.518375 Eh
Sum of electronic and thermal Free Energies -1183.599831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8514 5.6606 -3.4275 6.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5320 -149.4004 -160.6013 1.5030 6.3632 -8.7447

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