GENERAL INFO

Title: 000152753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 N 3 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: -1162.94980303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8611 -0.4680 2.1801 3.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8734 -136.7392 -159.9360 -15.4449 -1.9245 -5.0365

JOB |

Energies

Energy Value Units
SCF Done: -1162.94982147 Eh
Zero-point correction 0.360497 Eh
Thermal correction to Energy 0.383346 Eh
Thermal correction to Enthalpy 0.384290 Eh
Thermal correction to Gibbs Free Energy 0.305948 Eh
Sum of electronic and zero-point Energies -1162.589324 Eh
Sum of electronic and thermal Energies -1162.566476 Eh
Sum of electronic and thermal Enthalpies -1162.565532 Eh
Sum of electronic and thermal Free Energies -1162.643874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8100 -1.2912 -1.8956 3.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8575 -140.3672 -161.5222 16.3064 -3.4013 1.8140

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