GENERAL INFO

Title: 000101529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82612
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: -743.594171454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7384 -1.9014 1.0214 2.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0555 -87.4070 -88.1187 -8.1380 10.9298 1.5454

JOB |

Energies

Energy Value Units
SCF Done: -743.594113173 Eh
Zero-point correction 0.218800 Eh
Thermal correction to Energy 0.234479 Eh
Thermal correction to Enthalpy 0.235423 Eh
Thermal correction to Gibbs Free Energy 0.175030 Eh
Sum of electronic and zero-point Energies -743.375313 Eh
Sum of electronic and thermal Energies -743.359634 Eh
Sum of electronic and thermal Enthalpies -743.358690 Eh
Sum of electronic and thermal Free Energies -743.419084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7895 -1.9662 -0.8448 2.2810

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7597 -88.3237 -87.5263 8.7163 10.2672 -1.8065

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