GENERAL INFO

Title: 000011383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -593.313982682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3838 -3.4234 0.3400 5.5725

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9024 -66.8900 -80.4145 -4.2126 -0.5330 0.0877

JOB |

Energies

Energy Value Units
SCF Done: -593.313994014 Eh
Zero-point correction 0.211675 Eh
Thermal correction to Energy 0.224136 Eh
Thermal correction to Enthalpy 0.225080 Eh
Thermal correction to Gibbs Free Energy 0.172349 Eh
Sum of electronic and zero-point Energies -593.102319 Eh
Sum of electronic and thermal Energies -593.089858 Eh
Sum of electronic and thermal Enthalpies -593.088914 Eh
Sum of electronic and thermal Free Energies -593.141645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7887 -2.8496 0.0080 5.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5227 -66.7952 -80.4757 -3.4517 0.0322 -0.0082

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