GENERAL INFO

Title: 000122420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91959
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: -743.593080758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1489 0.0503 -3.6255 7.1383

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2696 -88.2071 -90.4037 -13.1118 9.8114 2.2051

JOB |

Energies

Energy Value Units
SCF Done: -743.593074738 Eh
Zero-point correction 0.220266 Eh
Thermal correction to Energy 0.235812 Eh
Thermal correction to Enthalpy 0.236757 Eh
Thermal correction to Gibbs Free Energy 0.176422 Eh
Sum of electronic and zero-point Energies -743.372809 Eh
Sum of electronic and thermal Energies -743.357262 Eh
Sum of electronic and thermal Enthalpies -743.356318 Eh
Sum of electronic and thermal Free Energies -743.416653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1364 -0.2280 -3.6400 7.1385

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1925 -88.6715 -90.5608 -12.9878 -9.0321 -2.4329

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