GENERAL INFO

Title: 000153677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -1026.53728828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0536 -0.9902 -2.0304 2.4926

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4091 -93.9546 -141.9981 -2.4062 16.5354 5.6032

JOB |

Energies

Energy Value Units
SCF Done: -1026.53731009 Eh
Zero-point correction 0.310299 Eh
Thermal correction to Energy 0.330565 Eh
Thermal correction to Enthalpy 0.331509 Eh
Thermal correction to Gibbs Free Energy 0.261848 Eh
Sum of electronic and zero-point Energies -1026.227011 Eh
Sum of electronic and thermal Energies -1026.206745 Eh
Sum of electronic and thermal Enthalpies -1026.205801 Eh
Sum of electronic and thermal Free Energies -1026.275462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4534 -1.5873 -1.8667 2.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5525 -98.9417 -143.8858 -10.4737 13.8211 7.4048

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