GENERAL INFO

Title: 000101777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 N 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: -919.286971330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2616 1.7658 2.1553 2.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2414 -125.2829 -136.6565 -0.0897 -2.1848 -2.4333

JOB |

Energies

Energy Value Units
SCF Done: -919.286995443 Eh
Zero-point correction 0.330381 Eh
Thermal correction to Energy 0.348908 Eh
Thermal correction to Enthalpy 0.349852 Eh
Thermal correction to Gibbs Free Energy 0.280742 Eh
Sum of electronic and zero-point Energies -918.956615 Eh
Sum of electronic and thermal Energies -918.938087 Eh
Sum of electronic and thermal Enthalpies -918.937143 Eh
Sum of electronic and thermal Free Energies -919.006253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2350 -1.8112 2.1205 2.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2058 -125.4110 -136.6511 -0.4499 1.9666 2.6224

Report data Creative Commons License
This HTML file Creative Commons License