GENERAL INFO

Title: 000057474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35912
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: -668.466177475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9588 -0.5456 3.0633 3.6768

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6539 -74.2056 -82.2166 5.0435 12.4806 -4.3354

JOB |

Energies

Energy Value Units
SCF Done: -668.466216774 Eh
Zero-point correction 0.216863 Eh
Thermal correction to Energy 0.231033 Eh
Thermal correction to Enthalpy 0.231977 Eh
Thermal correction to Gibbs Free Energy 0.173363 Eh
Sum of electronic and zero-point Energies -668.249354 Eh
Sum of electronic and thermal Energies -668.235184 Eh
Sum of electronic and thermal Enthalpies -668.234240 Eh
Sum of electronic and thermal Free Energies -668.292854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9292 1.3762 2.8109 3.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0661 -72.5626 -83.9808 1.6763 -12.9691 1.3279

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