GENERAL INFO

Title: 000046078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31486
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: -671.826945904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2674 -1.4430 0.9303 2.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1546 -86.6820 -91.0764 -8.6727 -2.9812 3.2554

JOB |

Energies

Energy Value Units
SCF Done: -671.826952940 Eh
Zero-point correction 0.268229 Eh
Thermal correction to Energy 0.283979 Eh
Thermal correction to Enthalpy 0.284923 Eh
Thermal correction to Gibbs Free Energy 0.221212 Eh
Sum of electronic and zero-point Energies -671.558724 Eh
Sum of electronic and thermal Energies -671.542974 Eh
Sum of electronic and thermal Enthalpies -671.542030 Eh
Sum of electronic and thermal Free Energies -671.605741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2104 -1.5861 -0.7577 2.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5049 -88.3817 -90.9050 8.2274 -3.5353 -2.8883

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