GENERAL INFO

Title: 000096955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 1 O 2
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: -822.824772266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0645 2.3318 0.8823 3.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8677 -113.1643 -106.9702 11.2138 -4.3649 1.5003

JOB |

Energies

Energy Value Units
SCF Done: -822.824773310 Eh
Zero-point correction 0.267605 Eh
Thermal correction to Energy 0.284243 Eh
Thermal correction to Enthalpy 0.285187 Eh
Thermal correction to Gibbs Free Energy 0.220802 Eh
Sum of electronic and zero-point Energies -822.557168 Eh
Sum of electronic and thermal Energies -822.540531 Eh
Sum of electronic and thermal Enthalpies -822.539586 Eh
Sum of electronic and thermal Free Energies -822.603971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0272 -2.2517 1.1722 3.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3035 -114.0844 -106.7817 10.8929 2.9250 -0.5870

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