GENERAL INFO

Title: 000151874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 4 O 1
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: -990.857518374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5983 -8.1247 1.4637 8.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5683 -123.5745 -139.5334 -1.4146 2.4800 -3.6683

JOB |

Energies

Energy Value Units
SCF Done: -990.857445298 Eh
Zero-point correction 0.348313 Eh
Thermal correction to Energy 0.369883 Eh
Thermal correction to Enthalpy 0.370827 Eh
Thermal correction to Gibbs Free Energy 0.295042 Eh
Sum of electronic and zero-point Energies -990.509132 Eh
Sum of electronic and thermal Energies -990.487562 Eh
Sum of electronic and thermal Enthalpies -990.486618 Eh
Sum of electronic and thermal Free Energies -990.562403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6333 8.2480 0.1133 8.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5607 -124.0782 -140.3699 -0.3992 -1.7712 -0.4309

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