GENERAL INFO

Title: 000041577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27307
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: -671.816761688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7857 -4.4021 0.5166 4.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0636 -84.6174 -93.2816 4.7900 -0.5067 -1.8331

JOB |

Energies

Energy Value Units
SCF Done: -671.816740693 Eh
Zero-point correction 0.266457 Eh
Thermal correction to Energy 0.282438 Eh
Thermal correction to Enthalpy 0.283382 Eh
Thermal correction to Gibbs Free Energy 0.222630 Eh
Sum of electronic and zero-point Energies -671.550283 Eh
Sum of electronic and thermal Energies -671.534303 Eh
Sum of electronic and thermal Enthalpies -671.533359 Eh
Sum of electronic and thermal Free Energies -671.594111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7661 -4.3792 -0.7336 4.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6605 -85.1278 -93.0658 -3.9751 -0.6514 2.2361

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