GENERAL INFO

Title: 000189268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 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: -821.667050971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5706 4.6009 -0.0985 5.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6416 -108.0995 -118.4623 0.5006 5.8752 1.6721

JOB |

Energies

Energy Value Units
SCF Done: -821.667088800 Eh
Zero-point correction 0.249842 Eh
Thermal correction to Energy 0.265062 Eh
Thermal correction to Enthalpy 0.266007 Eh
Thermal correction to Gibbs Free Energy 0.208774 Eh
Sum of electronic and zero-point Energies -821.417247 Eh
Sum of electronic and thermal Energies -821.402026 Eh
Sum of electronic and thermal Enthalpies -821.401082 Eh
Sum of electronic and thermal Free Energies -821.458315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9043 4.3216 0.1025 5.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9259 -107.0944 -118.7647 -2.2193 4.9529 -1.8642

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