GENERAL INFO

Title: 000093912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 1
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: -596.641210781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0244 1.1342 -1.3221 1.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2043 -83.2053 -82.4202 0.2792 -0.2796 -2.6447

JOB |

Energies

Energy Value Units
SCF Done: -596.641061629 Eh
Zero-point correction 0.264819 Eh
Thermal correction to Energy 0.278562 Eh
Thermal correction to Enthalpy 0.279506 Eh
Thermal correction to Gibbs Free Energy 0.223348 Eh
Sum of electronic and zero-point Energies -596.376243 Eh
Sum of electronic and thermal Energies -596.362500 Eh
Sum of electronic and thermal Enthalpies -596.361556 Eh
Sum of electronic and thermal Free Energies -596.417713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0410 -1.7414 -0.0232 1.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2084 -80.0965 -85.4885 0.2645 -0.0299 -0.0138

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