GENERAL INFO

Title: 000003774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1738
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: -671.791793052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3335 2.1987 4.9318 6.9236

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5985 -86.6608 -89.7183 0.4849 5.2082 2.3230

JOB |

Energies

Energy Value Units
SCF Done: -671.791852019 Eh
Zero-point correction 0.268404 Eh
Thermal correction to Energy 0.282866 Eh
Thermal correction to Enthalpy 0.283810 Eh
Thermal correction to Gibbs Free Energy 0.225721 Eh
Sum of electronic and zero-point Energies -671.523448 Eh
Sum of electronic and thermal Energies -671.508986 Eh
Sum of electronic and thermal Enthalpies -671.508042 Eh
Sum of electronic and thermal Free Energies -671.566131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4888 -1.7823 4.9600 6.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5025 -86.9609 -89.1625 -0.1179 -4.5065 -2.6915

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