GENERAL INFO

Title: 000101106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -709.849362557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0805 0.4052 1.1155 1.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9956 -97.3938 -92.4359 -0.9905 2.1629 -0.8697

JOB |

Energies

Energy Value Units
SCF Done: -709.849358269 Eh
Zero-point correction 0.275589 Eh
Thermal correction to Energy 0.290272 Eh
Thermal correction to Enthalpy 0.291216 Eh
Thermal correction to Gibbs Free Energy 0.234085 Eh
Sum of electronic and zero-point Energies -709.573770 Eh
Sum of electronic and thermal Energies -709.559086 Eh
Sum of electronic and thermal Enthalpies -709.558142 Eh
Sum of electronic and thermal Free Energies -709.615273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0990 -0.4876 1.0808 1.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9882 -97.4589 -92.4184 -1.0235 -1.9967 0.4852

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