GENERAL INFO

Title: 000193691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -668.452760533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7162 0.7918 -1.7196 3.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5097 -80.2280 -85.3821 -21.9463 2.4628 -0.3912

JOB |

Energies

Energy Value Units
SCF Done: -668.452742332 Eh
Zero-point correction 0.215272 Eh
Thermal correction to Energy 0.229780 Eh
Thermal correction to Enthalpy 0.230724 Eh
Thermal correction to Gibbs Free Energy 0.172110 Eh
Sum of electronic and zero-point Energies -668.237470 Eh
Sum of electronic and thermal Energies -668.222963 Eh
Sum of electronic and thermal Enthalpies -668.222019 Eh
Sum of electronic and thermal Free Energies -668.280632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6607 0.5937 1.8785 3.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8208 -80.9894 -84.7549 21.2190 4.9717 1.4627

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