GENERAL INFO

Title: 000064248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -671.839151077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6058 0.0046 0.2069 0.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1758 -102.0305 -87.1585 11.9887 3.0968 0.0358

JOB |

Energies

Energy Value Units
SCF Done: -671.838934350 Eh
Zero-point correction 0.273453 Eh
Thermal correction to Energy 0.286228 Eh
Thermal correction to Enthalpy 0.287172 Eh
Thermal correction to Gibbs Free Energy 0.233948 Eh
Sum of electronic and zero-point Energies -671.565481 Eh
Sum of electronic and thermal Energies -671.552707 Eh
Sum of electronic and thermal Enthalpies -671.551763 Eh
Sum of electronic and thermal Free Energies -671.604986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6231 -0.0079 0.1460 0.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8242 -103.0192 -87.5697 10.8490 0.5290 0.0280

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