GENERAL INFO

Title: 000153052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98424
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: -988.539727860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2355 8.2932 -0.9554 8.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2303 -154.3994 -127.7350 0.9922 13.9579 2.5788

JOB |

Energies

Energy Value Units
SCF Done: -988.539717701 Eh
Zero-point correction 0.316294 Eh
Thermal correction to Energy 0.336778 Eh
Thermal correction to Enthalpy 0.337722 Eh
Thermal correction to Gibbs Free Energy 0.262164 Eh
Sum of electronic and zero-point Energies -988.223423 Eh
Sum of electronic and thermal Energies -988.202940 Eh
Sum of electronic and thermal Enthalpies -988.201996 Eh
Sum of electronic and thermal Free Energies -988.277553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2584 -8.3476 0.0069 8.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3188 -152.7831 -122.3981 -0.3978 -13.6391 0.6420

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