GENERAL INFO

Title: 000230943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23N5O
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: -1237.56046207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4873 3.5854 -1.2300 3.8217

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3972 -167.6619 -157.1444 -4.8645 3.7900 -4.8286

JOB |

Energies

Energy Value Units
SCF Done: -1237.56046556 Eh
Zero-point correction 0.414676 Eh
Thermal correction to Energy 0.440566 Eh
Thermal correction to Enthalpy 0.441510 Eh
Thermal correction to Gibbs Free Energy 0.353666 Eh
Sum of electronic and zero-point Energies -1237.145790 Eh
Sum of electronic and thermal Energies -1237.119900 Eh
Sum of electronic and thermal Enthalpies -1237.118956 Eh
Sum of electronic and thermal Free Energies -1237.206799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4130 3.6450 1.0723 3.8219

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0296 -167.1876 -157.6685 4.9912 2.9859 5.4968

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