GENERAL INFO

Title: 000203474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 4
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: -839.552892132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0715 -0.4260 2.6491 4.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7944 -109.3410 -113.9573 -1.0372 -8.8598 -5.5790

JOB |

Energies

Energy Value Units
SCF Done: -839.552916913 Eh
Zero-point correction 0.335260 Eh
Thermal correction to Energy 0.352665 Eh
Thermal correction to Enthalpy 0.353609 Eh
Thermal correction to Gibbs Free Energy 0.288831 Eh
Sum of electronic and zero-point Energies -839.217657 Eh
Sum of electronic and thermal Energies -839.200252 Eh
Sum of electronic and thermal Enthalpies -839.199308 Eh
Sum of electronic and thermal Free Energies -839.264085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1415 0.5437 -2.5158 4.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1137 -108.4997 -114.5388 1.4221 8.1074 -5.3363

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