GENERAL INFO

Title: 000055786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 N 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: -902.122954452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.6965 0.0000 2.6965

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1573 -110.0289 -142.0362 0.0000 2.3743 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -902.122951764 Eh
Zero-point correction 0.321431 Eh
Thermal correction to Energy 0.338965 Eh
Thermal correction to Enthalpy 0.339910 Eh
Thermal correction to Gibbs Free Energy 0.277355 Eh
Sum of electronic and zero-point Energies -901.801520 Eh
Sum of electronic and thermal Energies -901.783986 Eh
Sum of electronic and thermal Enthalpies -901.783042 Eh
Sum of electronic and thermal Free Energies -901.845597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.6966 0.0000 2.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1026 -110.1589 -142.0904 0.0000 2.0435 -0.0001

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