GENERAL INFO

Title: 000253617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17N
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: -864.037328098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2890 1.8991 0.1854 1.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7990 -113.3450 -129.3269 1.9106 -1.7453 8.1585

JOB |

Energies

Energy Value Units
SCF Done: -864.037401967 Eh
Zero-point correction 0.313728 Eh
Thermal correction to Energy 0.331555 Eh
Thermal correction to Enthalpy 0.332499 Eh
Thermal correction to Gibbs Free Energy 0.267032 Eh
Sum of electronic and zero-point Energies -863.723674 Eh
Sum of electronic and thermal Energies -863.705847 Eh
Sum of electronic and thermal Enthalpies -863.704903 Eh
Sum of electronic and thermal Free Energies -863.770370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3408 -1.8908 -0.1851 1.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7438 -110.8629 -131.8942 1.2613 1.6520 -4.6045

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