GENERAL INFO

Title: 000142138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76610
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: -746.519724130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6882 -0.2367 -3.1562 3.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2073 -88.4472 -112.5166 -4.7953 -1.6431 -12.9223

JOB |

Energies

Energy Value Units
SCF Done: -746.519689217 Eh
Zero-point correction 0.244051 Eh
Thermal correction to Energy 0.258755 Eh
Thermal correction to Enthalpy 0.259699 Eh
Thermal correction to Gibbs Free Energy 0.201450 Eh
Sum of electronic and zero-point Energies -746.275638 Eh
Sum of electronic and thermal Energies -746.260934 Eh
Sum of electronic and thermal Enthalpies -746.259990 Eh
Sum of electronic and thermal Free Energies -746.318239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7183 0.4938 -3.1100 3.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7590 -84.6866 -113.6808 -2.6718 -5.9592 -9.8587

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