GENERAL INFO

Title: 000076957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48387
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: -668.436370250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4227 -0.2512 -0.0450 0.4937

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2809 -78.0200 -82.9030 19.6623 -0.1864 -0.1604

JOB |

Energies

Energy Value Units
SCF Done: -668.436351303 Eh
Zero-point correction 0.214963 Eh
Thermal correction to Energy 0.229646 Eh
Thermal correction to Enthalpy 0.230590 Eh
Thermal correction to Gibbs Free Energy 0.171899 Eh
Sum of electronic and zero-point Energies -668.221388 Eh
Sum of electronic and thermal Energies -668.206705 Eh
Sum of electronic and thermal Enthalpies -668.205761 Eh
Sum of electronic and thermal Free Energies -668.264453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4307 -0.2315 -0.0680 0.4937

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0077 -79.3786 -82.8895 19.4481 1.5349 0.2618

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