GENERAL INFO

Title: 000096265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -837.138775862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2473 4.2640 -4.0779 6.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9202 -124.3169 -108.0222 2.1394 6.4902 11.3621

JOB |

Energies

Energy Value Units
SCF Done: -837.138746358 Eh
Zero-point correction 0.288254 Eh
Thermal correction to Energy 0.305529 Eh
Thermal correction to Enthalpy 0.306473 Eh
Thermal correction to Gibbs Free Energy 0.239446 Eh
Sum of electronic and zero-point Energies -836.850492 Eh
Sum of electronic and thermal Energies -836.833217 Eh
Sum of electronic and thermal Enthalpies -836.832273 Eh
Sum of electronic and thermal Free Energies -836.899300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5832 3.8140 4.3173 6.3133

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6283 -121.1942 -112.6642 -3.7262 6.3191 -12.5241

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