GENERAL INFO

Title: 000282553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO
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: -746.497315167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8430 1.6874 2.5553 3.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2976 -90.3717 -100.0662 -1.0105 5.0706 3.6658

JOB |

Energies

Energy Value Units
SCF Done: -746.497290181 Eh
Zero-point correction 0.244699 Eh
Thermal correction to Energy 0.258854 Eh
Thermal correction to Enthalpy 0.259798 Eh
Thermal correction to Gibbs Free Energy 0.203673 Eh
Sum of electronic and zero-point Energies -746.252591 Eh
Sum of electronic and thermal Energies -746.238436 Eh
Sum of electronic and thermal Enthalpies -746.237492 Eh
Sum of electronic and thermal Free Energies -746.293618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7351 -1.9339 2.4541 3.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9087 -89.8785 -100.8731 -0.1408 -5.2121 -2.6683

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