GENERAL INFO

Title: 000206451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N4
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: -1071.47994282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0304 3.0013 -1.0249 4.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6357 -145.9833 -153.7143 1.6685 -2.0115 -7.8901

JOB |

Energies

Energy Value Units
SCF Done: -1071.47991708 Eh
Zero-point correction 0.437902 Eh
Thermal correction to Energy 0.460257 Eh
Thermal correction to Enthalpy 0.461201 Eh
Thermal correction to Gibbs Free Energy 0.384099 Eh
Sum of electronic and zero-point Energies -1071.042015 Eh
Sum of electronic and thermal Energies -1071.019660 Eh
Sum of electronic and thermal Enthalpies -1071.018716 Eh
Sum of electronic and thermal Free Energies -1071.095818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1108 -2.9009 -1.0719 4.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2983 -146.7265 -153.3693 2.5738 2.5136 7.9548

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