GENERAL INFO

Title: 000088511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 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: -836.869887358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8822 2.6361 0.1298 3.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8953 -120.8754 -100.0192 3.6357 0.9983 -0.0969

JOB |

Energies

Energy Value Units
SCF Done: -836.869874111 Eh
Zero-point correction 0.240372 Eh
Thermal correction to Energy 0.256858 Eh
Thermal correction to Enthalpy 0.257802 Eh
Thermal correction to Gibbs Free Energy 0.194585 Eh
Sum of electronic and zero-point Energies -836.629502 Eh
Sum of electronic and thermal Energies -836.613016 Eh
Sum of electronic and thermal Enthalpies -836.612072 Eh
Sum of electronic and thermal Free Energies -836.675289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9107 -2.6080 -0.0001 3.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0419 -121.0650 -100.0574 3.0309 -0.0860 0.0105

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