GENERAL INFO

Title: 000269282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22N4O2
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: -1181.30160151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8539 2.6904 4.4412 5.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7291 -157.1242 -162.7319 13.5791 -3.9128 -0.3005

JOB |

Energies

Energy Value Units
SCF Done: -1181.30154068 Eh
Zero-point correction 0.390851 Eh
Thermal correction to Energy 0.414174 Eh
Thermal correction to Enthalpy 0.415118 Eh
Thermal correction to Gibbs Free Energy 0.337601 Eh
Sum of electronic and zero-point Energies -1180.910690 Eh
Sum of electronic and thermal Energies -1180.887367 Eh
Sum of electronic and thermal Enthalpies -1180.886423 Eh
Sum of electronic and thermal Free Energies -1180.963940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3693 -2.7879 -4.2478 5.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1222 -161.4409 -163.4097 -7.2924 3.5540 1.3434

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