GENERAL INFO

Title: 000273655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170423
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: -1071.44612779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.5678 -0.0011 4.5678

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4504 -145.9124 -149.8945 -0.0045 -16.4680 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1071.44616685 Eh
Zero-point correction 0.436207 Eh
Thermal correction to Energy 0.459131 Eh
Thermal correction to Enthalpy 0.460075 Eh
Thermal correction to Gibbs Free Energy 0.381130 Eh
Sum of electronic and zero-point Energies -1071.009959 Eh
Sum of electronic and thermal Energies -1070.987036 Eh
Sum of electronic and thermal Enthalpies -1070.986092 Eh
Sum of electronic and thermal Free Energies -1071.065037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -4.5679 0.0002 4.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3770 -146.4590 -148.9662 0.0014 16.2557 0.0000

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