GENERAL INFO

Title: 000187536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 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: -858.466704325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6189 -2.0829 -0.0011 7.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0767 -98.9160 -119.0121 7.3181 0.0057 -0.0101

JOB |

Energies

Energy Value Units
SCF Done: -858.466698617 Eh
Zero-point correction 0.232566 Eh
Thermal correction to Energy 0.246379 Eh
Thermal correction to Enthalpy 0.247323 Eh
Thermal correction to Gibbs Free Energy 0.192470 Eh
Sum of electronic and zero-point Energies -858.234133 Eh
Sum of electronic and thermal Energies -858.220320 Eh
Sum of electronic and thermal Enthalpies -858.219376 Eh
Sum of electronic and thermal Free Energies -858.274229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6457 1.9822 -0.0011 7.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8300 -98.7135 -119.0122 6.8601 -0.0050 0.0098

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