GENERAL INFO

Title: 000035825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -672.142035863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6526 -2.6458 1.6547 9.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.4623 -74.4067 -84.4937 -4.5613 4.5086 -3.6145

JOB |

Energies

Energy Value Units
SCF Done: -672.142032813 Eh
Zero-point correction 0.281617 Eh
Thermal correction to Energy 0.296699 Eh
Thermal correction to Enthalpy 0.297643 Eh
Thermal correction to Gibbs Free Energy 0.240337 Eh
Sum of electronic and zero-point Energies -671.860416 Eh
Sum of electronic and thermal Energies -671.845334 Eh
Sum of electronic and thermal Enthalpies -671.844390 Eh
Sum of electronic and thermal Free Energies -671.901696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3955 2.3281 -1.5943 8.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.2410 -74.8954 -84.5091 5.0351 -4.5767 -3.6078

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