GENERAL INFO

Title: 000038319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24989
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: -671.814235157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7788 -0.8526 0.3715 3.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4151 -86.5233 -91.5137 6.6362 -5.6525 0.4311

JOB |

Energies

Energy Value Units
SCF Done: -671.814219380 Eh
Zero-point correction 0.267382 Eh
Thermal correction to Energy 0.283646 Eh
Thermal correction to Enthalpy 0.284590 Eh
Thermal correction to Gibbs Free Energy 0.220041 Eh
Sum of electronic and zero-point Energies -671.546837 Eh
Sum of electronic and thermal Energies -671.530573 Eh
Sum of electronic and thermal Enthalpies -671.529629 Eh
Sum of electronic and thermal Free Energies -671.594178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7998 -0.8284 -0.1279 3.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5670 -86.8078 -90.8440 -8.1093 -3.2836 -1.8266

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