GENERAL INFO

Title: 000139703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74244
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: -746.482106067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1984 -0.3962 -0.1449 1.2705

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0230 -88.6471 -105.7691 4.2109 -4.7196 2.6498

JOB |

Energies

Energy Value Units
SCF Done: -746.482098437 Eh
Zero-point correction 0.242865 Eh
Thermal correction to Energy 0.257697 Eh
Thermal correction to Enthalpy 0.258641 Eh
Thermal correction to Gibbs Free Energy 0.199546 Eh
Sum of electronic and zero-point Energies -746.239233 Eh
Sum of electronic and thermal Energies -746.224402 Eh
Sum of electronic and thermal Enthalpies -746.223458 Eh
Sum of electronic and thermal Free Energies -746.282552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2402 -0.2759 -0.0141 1.2706

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9750 -87.5429 -106.9789 -2.5762 -4.3819 0.0962

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