GENERAL INFO

Title: 000210524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1104.00657691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0993 -0.6199 -1.2996 2.5456

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2173 -152.2230 -141.9955 -3.3883 6.1696 2.7697

JOB |

Energies

Energy Value Units
SCF Done: -1104.00661459 Eh
Zero-point correction 0.359318 Eh
Thermal correction to Energy 0.380703 Eh
Thermal correction to Enthalpy 0.381647 Eh
Thermal correction to Gibbs Free Energy 0.306557 Eh
Sum of electronic and zero-point Energies -1103.647297 Eh
Sum of electronic and thermal Energies -1103.625912 Eh
Sum of electronic and thermal Enthalpies -1103.624968 Eh
Sum of electronic and thermal Free Energies -1103.700058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0392 -1.2727 0.8382 2.5457

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7134 -149.8398 -145.4857 -0.9697 5.2446 -6.2208

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