GENERAL INFO

Title: 000065811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -860.872326349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2818 -1.8138 0.7499 3.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3651 -110.1192 -116.1305 -1.7401 -5.0573 -0.4710

JOB |

Energies

Energy Value Units
SCF Done: -860.872319331 Eh
Zero-point correction 0.274509 Eh
Thermal correction to Energy 0.291914 Eh
Thermal correction to Enthalpy 0.292858 Eh
Thermal correction to Gibbs Free Energy 0.226589 Eh
Sum of electronic and zero-point Energies -860.597810 Eh
Sum of electronic and thermal Energies -860.580405 Eh
Sum of electronic and thermal Enthalpies -860.579461 Eh
Sum of electronic and thermal Free Energies -860.645730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4353 1.7187 0.4202 3.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6561 -109.8014 -116.4184 -0.0286 5.4425 -0.6950

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