GENERAL INFO

Title: 000150527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -1030.12798497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7844 0.0318 2.9059 8.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4231 -120.8079 -149.8199 17.1326 3.8614 1.3554

JOB |

Energies

Energy Value Units
SCF Done: -1030.12795020 Eh
Zero-point correction 0.376043 Eh
Thermal correction to Energy 0.398956 Eh
Thermal correction to Enthalpy 0.399900 Eh
Thermal correction to Gibbs Free Energy 0.322513 Eh
Sum of electronic and zero-point Energies -1029.751907 Eh
Sum of electronic and thermal Energies -1029.728994 Eh
Sum of electronic and thermal Enthalpies -1029.728050 Eh
Sum of electronic and thermal Free Energies -1029.805437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6891 -2.4013 2.0390 8.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4106 -127.7333 -148.9002 13.3444 -0.8855 4.0866

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