GENERAL INFO

Title: 000263256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO
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: -708.447118183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5391 2.2126 -0.0038 2.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9491 -84.4906 -107.4449 -2.1176 0.0214 -0.0115

JOB |

Energies

Energy Value Units
SCF Done: -708.447128967 Eh
Zero-point correction 0.238736 Eh
Thermal correction to Energy 0.252962 Eh
Thermal correction to Enthalpy 0.253906 Eh
Thermal correction to Gibbs Free Energy 0.198039 Eh
Sum of electronic and zero-point Energies -708.208393 Eh
Sum of electronic and thermal Energies -708.194167 Eh
Sum of electronic and thermal Enthalpies -708.193223 Eh
Sum of electronic and thermal Free Energies -708.249090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6497 2.1827 -0.0038 2.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6755 -84.8157 -107.4442 -1.4696 0.0222 -0.0102

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