GENERAL INFO

Title: 000208267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 N 1 O 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: -861.809269187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5084 -0.3597 1.4049 1.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7791 -109.7460 -121.8506 0.4772 5.7276 2.5531

JOB |

Energies

Energy Value Units
SCF Done: -861.809251050 Eh
Zero-point correction 0.282798 Eh
Thermal correction to Energy 0.299351 Eh
Thermal correction to Enthalpy 0.300295 Eh
Thermal correction to Gibbs Free Energy 0.237793 Eh
Sum of electronic and zero-point Energies -861.526453 Eh
Sum of electronic and thermal Energies -861.509900 Eh
Sum of electronic and thermal Enthalpies -861.508956 Eh
Sum of electronic and thermal Free Energies -861.571458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5038 -0.2677 -1.4268 1.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6201 -109.5174 -122.2916 -0.9124 5.6026 -1.7334

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