GENERAL INFO

Title: 000275003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12N2
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: -839.648193790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9882 -3.6720 0.0001 4.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7145 -103.6685 -129.4799 -6.0962 -0.0004 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -839.648192766 Eh
Zero-point correction 0.254301 Eh
Thermal correction to Energy 0.268521 Eh
Thermal correction to Enthalpy 0.269465 Eh
Thermal correction to Gibbs Free Energy 0.213384 Eh
Sum of electronic and zero-point Energies -839.393892 Eh
Sum of electronic and thermal Energies -839.379672 Eh
Sum of electronic and thermal Enthalpies -839.378728 Eh
Sum of electronic and thermal Free Energies -839.434809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9798 -3.6788 0.0001 4.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7582 -103.8330 -129.4798 -6.2095 -0.0002 -0.0001

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