GENERAL INFO

Title: 000225916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO
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: -823.769508616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2120 0.5301 0.1758 5.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0863 -123.6574 -96.8982 0.0250 -16.0760 1.2789

JOB |

Energies

Energy Value Units
SCF Done: -823.769469606 Eh
Zero-point correction 0.276758 Eh
Thermal correction to Energy 0.293449 Eh
Thermal correction to Enthalpy 0.294393 Eh
Thermal correction to Gibbs Free Energy 0.230536 Eh
Sum of electronic and zero-point Energies -823.492712 Eh
Sum of electronic and thermal Energies -823.476021 Eh
Sum of electronic and thermal Enthalpies -823.475076 Eh
Sum of electronic and thermal Free Energies -823.538933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1194 -1.0524 0.4019 5.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3936 -102.2809 -123.8476 16.8006 0.4092 0.7992

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