GENERAL INFO

Title: 000075814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47782
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: -671.814132452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8512 -0.0213 1.8074 1.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6896 -84.9360 -97.0443 -0.1877 7.3797 0.0974

JOB |

Energies

Energy Value Units
SCF Done: -671.814126844 Eh
Zero-point correction 0.266382 Eh
Thermal correction to Energy 0.281691 Eh
Thermal correction to Enthalpy 0.282636 Eh
Thermal correction to Gibbs Free Energy 0.223687 Eh
Sum of electronic and zero-point Energies -671.547745 Eh
Sum of electronic and thermal Energies -671.532436 Eh
Sum of electronic and thermal Enthalpies -671.531491 Eh
Sum of electronic and thermal Free Energies -671.590439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8482 0.0243 -1.8086 1.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7195 -84.9387 -96.7831 -0.0223 7.4857 0.1919

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