GENERAL INFO

Title: 000059174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 3
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: -746.931396962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8442 0.8891 1.3579 1.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6863 -106.0805 -94.5842 -0.7132 12.0663 0.7419

JOB |

Energies

Energy Value Units
SCF Done: -746.931398989 Eh
Zero-point correction 0.271607 Eh
Thermal correction to Energy 0.287889 Eh
Thermal correction to Enthalpy 0.288833 Eh
Thermal correction to Gibbs Free Energy 0.224762 Eh
Sum of electronic and zero-point Energies -746.659792 Eh
Sum of electronic and thermal Energies -746.643510 Eh
Sum of electronic and thermal Enthalpies -746.642566 Eh
Sum of electronic and thermal Free Energies -746.706637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8427 0.8891 1.3588 1.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0997 -106.0859 -94.6702 -0.9538 11.6722 0.7806

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