GENERAL INFO

Title: 000056251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -671.587607022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9224 0.2629 -0.1283 3.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6796 -80.1476 -96.6905 -4.7855 0.4590 1.9391

JOB |

Energies

Energy Value Units
SCF Done: -671.587607039 Eh
Zero-point correction 0.252526 Eh
Thermal correction to Energy 0.267823 Eh
Thermal correction to Enthalpy 0.268768 Eh
Thermal correction to Gibbs Free Energy 0.209936 Eh
Sum of electronic and zero-point Energies -671.335081 Eh
Sum of electronic and thermal Energies -671.319784 Eh
Sum of electronic and thermal Enthalpies -671.318839 Eh
Sum of electronic and thermal Free Energies -671.377671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9168 0.2659 -0.2412 3.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8833 -80.1463 -96.6912 -4.9102 -0.0974 1.8676

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