GENERAL INFO

Title: 000215777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N4O2
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: -1145.67073700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1999 1.0156 0.0016 2.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3244 -157.1053 -152.5221 15.0249 -15.4493 -3.6588

JOB |

Energies

Energy Value Units
SCF Done: -1145.67074009 Eh
Zero-point correction 0.433151 Eh
Thermal correction to Energy 0.457807 Eh
Thermal correction to Enthalpy 0.458752 Eh
Thermal correction to Gibbs Free Energy 0.374644 Eh
Sum of electronic and zero-point Energies -1145.237589 Eh
Sum of electronic and thermal Energies -1145.212933 Eh
Sum of electronic and thermal Enthalpies -1145.211988 Eh
Sum of electronic and thermal Free Energies -1145.296097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1560 0.3804 -1.0376 2.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6640 -152.8270 -156.0358 -13.7430 -17.0919 5.0932

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