GENERAL INFO

Title: 000020491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14816
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: -671.756484908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3658 0.6566 0.6979 3.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7033 -84.3832 -87.1838 0.7439 1.8990 0.3912

JOB |

Energies

Energy Value Units
SCF Done: -671.756475438 Eh
Zero-point correction 0.270177 Eh
Thermal correction to Energy 0.284182 Eh
Thermal correction to Enthalpy 0.285126 Eh
Thermal correction to Gibbs Free Energy 0.228159 Eh
Sum of electronic and zero-point Energies -671.486299 Eh
Sum of electronic and thermal Energies -671.472294 Eh
Sum of electronic and thermal Enthalpies -671.471350 Eh
Sum of electronic and thermal Free Energies -671.528317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3622 -0.6889 -0.6842 3.4996

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5952 -84.3704 -87.1262 -0.6815 -1.6665 0.4465

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