GENERAL INFO

Title: 000156382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 4
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: -743.547995288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4063 0.0012 -4.3327 5.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8430 -99.1411 -89.6453 -0.0006 5.3226 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -743.547953573 Eh
Zero-point correction 0.220155 Eh
Thermal correction to Energy 0.233311 Eh
Thermal correction to Enthalpy 0.234255 Eh
Thermal correction to Gibbs Free Energy 0.181533 Eh
Sum of electronic and zero-point Energies -743.327799 Eh
Sum of electronic and thermal Energies -743.314642 Eh
Sum of electronic and thermal Enthalpies -743.313698 Eh
Sum of electronic and thermal Free Energies -743.366420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5640 -0.0002 4.2041 5.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3784 -99.1411 -89.6930 -0.0009 5.9740 -0.0002

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