GENERAL INFO

Title: 000157204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 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: -746.496386086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9450 -0.3930 1.1385 2.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3736 -98.6796 -104.2276 -7.6041 0.5936 9.4010

JOB |

Energies

Energy Value Units
SCF Done: -746.496406335 Eh
Zero-point correction 0.243372 Eh
Thermal correction to Energy 0.257914 Eh
Thermal correction to Enthalpy 0.258858 Eh
Thermal correction to Gibbs Free Energy 0.200991 Eh
Sum of electronic and zero-point Energies -746.253035 Eh
Sum of electronic and thermal Energies -746.238492 Eh
Sum of electronic and thermal Enthalpies -746.237548 Eh
Sum of electronic and thermal Free Energies -746.295415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9404 -0.1237 1.2058 2.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1210 -94.6375 -108.5045 -7.0038 2.3467 6.7798

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