GENERAL INFO

Title: 000155918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 1 O 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: -898.948881041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5712 -3.6671 0.4025 5.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4051 -107.3296 -119.7034 -10.9926 2.0825 -5.0217

JOB |

Energies

Energy Value Units
SCF Done: -898.948959995 Eh
Zero-point correction 0.282287 Eh
Thermal correction to Energy 0.299700 Eh
Thermal correction to Enthalpy 0.300644 Eh
Thermal correction to Gibbs Free Energy 0.236821 Eh
Sum of electronic and zero-point Energies -898.666673 Eh
Sum of electronic and thermal Energies -898.649260 Eh
Sum of electronic and thermal Enthalpies -898.648316 Eh
Sum of electronic and thermal Free Energies -898.712139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9106 3.3227 0.1673 5.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8599 -108.6028 -120.8642 13.0137 -1.0358 -2.9616

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