GENERAL INFO

Title: 000089909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57718
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: -671.823962685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6006 -2.2776 0.8547 2.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3491 -94.7097 -92.2029 14.3300 -9.3314 -1.0418

JOB |

Energies

Energy Value Units
SCF Done: -671.823988788 Eh
Zero-point correction 0.266804 Eh
Thermal correction to Energy 0.282296 Eh
Thermal correction to Enthalpy 0.283240 Eh
Thermal correction to Gibbs Free Energy 0.223053 Eh
Sum of electronic and zero-point Energies -671.557185 Eh
Sum of electronic and thermal Energies -671.541693 Eh
Sum of electronic and thermal Enthalpies -671.540749 Eh
Sum of electronic and thermal Free Energies -671.600935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5812 2.4181 0.3641 2.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4469 -94.3900 -92.5963 15.8672 6.5719 1.4855

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