GENERAL INFO

Title: 000250781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N4O
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: -989.663326939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7883 1.6095 -0.5718 5.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3741 -136.9199 -128.5939 19.9526 13.4816 -5.3156

JOB |

Energies

Energy Value Units
SCF Done: -989.663298283 Eh
Zero-point correction 0.327841 Eh
Thermal correction to Energy 0.347521 Eh
Thermal correction to Enthalpy 0.348465 Eh
Thermal correction to Gibbs Free Energy 0.277178 Eh
Sum of electronic and zero-point Energies -989.335457 Eh
Sum of electronic and thermal Energies -989.315777 Eh
Sum of electronic and thermal Enthalpies -989.314833 Eh
Sum of electronic and thermal Free Energies -989.386120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7609 -1.7802 0.1198 5.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2616 -138.4013 -132.1050 18.2111 -11.1885 8.5532

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