GENERAL INFO

Title: 000082560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52225
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: -593.222355892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2819 -0.0845 1.0931 6.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3970 -74.0863 -78.5522 0.2994 -1.8850 0.1371

JOB |

Energies

Energy Value Units
SCF Done: -593.222358442 Eh
Zero-point correction 0.211037 Eh
Thermal correction to Energy 0.223720 Eh
Thermal correction to Enthalpy 0.224664 Eh
Thermal correction to Gibbs Free Energy 0.171187 Eh
Sum of electronic and zero-point Energies -593.011321 Eh
Sum of electronic and thermal Energies -592.998638 Eh
Sum of electronic and thermal Enthalpies -592.997694 Eh
Sum of electronic and thermal Free Energies -593.051172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2614 -0.0067 -1.2079 6.3768

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2690 -74.0793 -78.5366 0.0167 2.0268 -0.0015

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