GENERAL INFO

Title: 000083122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 1 O 3
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: -897.961939837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7798 3.8716 2.1712 4.5068

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3141 -110.5637 -121.0783 4.3711 0.7331 -7.1354

JOB |

Energies

Energy Value Units
SCF Done: -897.961953115 Eh
Zero-point correction 0.273864 Eh
Thermal correction to Energy 0.291612 Eh
Thermal correction to Enthalpy 0.292556 Eh
Thermal correction to Gibbs Free Energy 0.228793 Eh
Sum of electronic and zero-point Energies -897.688089 Eh
Sum of electronic and thermal Energies -897.670341 Eh
Sum of electronic and thermal Enthalpies -897.669397 Eh
Sum of electronic and thermal Free Energies -897.733161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9395 -3.7839 2.2608 4.5068

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0467 -109.6086 -121.5785 5.7348 -1.2182 7.0212

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