GENERAL INFO

Title: 000073089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 4 O 2
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: -988.674150460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.1502 0.0016 3.3277 15.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2294 -124.6401 -127.2358 -0.0482 -19.5082 0.0182

JOB |

Energies

Energy Value Units
SCF Done: -988.674146344 Eh
Zero-point correction 0.313749 Eh
Thermal correction to Energy 0.334506 Eh
Thermal correction to Enthalpy 0.335450 Eh
Thermal correction to Gibbs Free Energy 0.263809 Eh
Sum of electronic and zero-point Energies -988.360397 Eh
Sum of electronic and thermal Energies -988.339641 Eh
Sum of electronic and thermal Enthalpies -988.338697 Eh
Sum of electronic and thermal Free Energies -988.410337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.2856 -0.0016 2.6367 15.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1759 -124.6400 -129.3047 -0.0735 -17.8979 0.0030

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