GENERAL INFO

Title: 000119133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -744.806379141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5225 -1.9773 2.8534 4.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2674 -83.0375 -109.8783 -11.3315 9.0154 -0.0566

JOB |

Energies

Energy Value Units
SCF Done: -744.806370655 Eh
Zero-point correction 0.241967 Eh
Thermal correction to Energy 0.257920 Eh
Thermal correction to Enthalpy 0.258864 Eh
Thermal correction to Gibbs Free Energy 0.195256 Eh
Sum of electronic and zero-point Energies -744.564404 Eh
Sum of electronic and thermal Energies -744.548451 Eh
Sum of electronic and thermal Enthalpies -744.547506 Eh
Sum of electronic and thermal Free Energies -744.611114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2620 2.2437 2.9643 4.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4099 -106.9217 -86.5877 5.5179 12.0674 -5.2697

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