GENERAL INFO

Title: 000214440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O
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: -1036.06004833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2831 -1.0416 -0.8296 1.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5315 -135.1601 -151.7599 0.3854 2.3821 3.2120

JOB |

Energies

Energy Value Units
SCF Done: -1036.06004869 Eh
Zero-point correction 0.407030 Eh
Thermal correction to Energy 0.429534 Eh
Thermal correction to Enthalpy 0.430479 Eh
Thermal correction to Gibbs Free Energy 0.351012 Eh
Sum of electronic and zero-point Energies -1035.653019 Eh
Sum of electronic and thermal Energies -1035.630514 Eh
Sum of electronic and thermal Enthalpies -1035.629570 Eh
Sum of electronic and thermal Free Energies -1035.709037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4392 -0.8499 0.9685 1.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6658 -136.5364 -150.5338 -1.1178 1.9641 -5.6688

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