GENERAL INFO

Title: 000043320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -785.761231542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9965 2.6668 0.0002 3.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4106 -99.3413 -117.8560 10.8780 0.0004 0.0076

JOB |

Energies

Energy Value Units
SCF Done: -785.761230343 Eh
Zero-point correction 0.271023 Eh
Thermal correction to Energy 0.287218 Eh
Thermal correction to Enthalpy 0.288162 Eh
Thermal correction to Gibbs Free Energy 0.226701 Eh
Sum of electronic and zero-point Energies -785.490208 Eh
Sum of electronic and thermal Energies -785.474013 Eh
Sum of electronic and thermal Enthalpies -785.473068 Eh
Sum of electronic and thermal Free Energies -785.534530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0040 2.6612 0.0007 3.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0251 -99.3047 -117.8560 -10.4159 -0.0091 0.0006

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