GENERAL INFO

Title: 000010734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -597.820600939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3659 1.2745 -2.4292 3.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0662 -81.4188 -92.0956 1.8253 1.1087 -0.2307

JOB |

Energies

Energy Value Units
SCF Done: -597.820571065 Eh
Zero-point correction 0.285625 Eh
Thermal correction to Energy 0.300501 Eh
Thermal correction to Enthalpy 0.301445 Eh
Thermal correction to Gibbs Free Energy 0.243124 Eh
Sum of electronic and zero-point Energies -597.534946 Eh
Sum of electronic and thermal Energies -597.520070 Eh
Sum of electronic and thermal Enthalpies -597.519126 Eh
Sum of electronic and thermal Free Energies -597.577447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3999 1.7088 2.1083 3.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9903 -81.8882 -91.6823 -0.9803 1.7970 -2.0444

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