GENERAL INFO

Title: 000184879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111998
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: -822.789523912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6259 2.5199 -0.0089 6.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2121 -102.4114 -112.0920 13.5759 1.4877 1.4308

JOB |

Energies

Energy Value Units
SCF Done: -822.789427822 Eh
Zero-point correction 0.273311 Eh
Thermal correction to Energy 0.287871 Eh
Thermal correction to Enthalpy 0.288816 Eh
Thermal correction to Gibbs Free Energy 0.232118 Eh
Sum of electronic and zero-point Energies -822.516117 Eh
Sum of electronic and thermal Energies -822.501556 Eh
Sum of electronic and thermal Enthalpies -822.500612 Eh
Sum of electronic and thermal Free Energies -822.557310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4085 2.9571 -0.0233 6.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6054 -104.5484 -112.0585 14.5709 1.6564 1.4221

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