GENERAL INFO

Title: 000264387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13N
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: -785.514088361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3067 0.0009 -1.9815 2.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3918 -104.3121 -120.6672 0.0056 -3.0569 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -785.514087764 Eh
Zero-point correction 0.258117 Eh
Thermal correction to Energy 0.271743 Eh
Thermal correction to Enthalpy 0.272687 Eh
Thermal correction to Gibbs Free Energy 0.217652 Eh
Sum of electronic and zero-point Energies -785.255970 Eh
Sum of electronic and thermal Energies -785.242345 Eh
Sum of electronic and thermal Enthalpies -785.241401 Eh
Sum of electronic and thermal Free Energies -785.296436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3050 -0.0006 1.9826 2.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4805 -104.3121 -120.6757 -0.0013 3.0150 -0.0008

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