GENERAL INFO

Title: 000076498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -672.972527667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7782 -0.8776 0.0025 1.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3463 -95.1137 -91.4636 -2.4798 -9.6127 8.0836

JOB |

Energies

Energy Value Units
SCF Done: -672.972439207 Eh
Zero-point correction 0.289485 Eh
Thermal correction to Energy 0.305877 Eh
Thermal correction to Enthalpy 0.306821 Eh
Thermal correction to Gibbs Free Energy 0.244804 Eh
Sum of electronic and zero-point Energies -672.682955 Eh
Sum of electronic and thermal Energies -672.666562 Eh
Sum of electronic and thermal Enthalpies -672.665618 Eh
Sum of electronic and thermal Free Energies -672.727635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1721 0.0293 -0.0011 1.1725

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9356 -90.0362 -93.6489 -0.0507 -0.0157 -12.4337

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