GENERAL INFO

Title: 000092315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60088
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: -836.827432080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6120 -1.3491 0.0072 3.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0569 -101.9219 -100.9810 -31.4647 0.1898 0.0080

JOB |

Energies

Energy Value Units
SCF Done: -836.827432548 Eh
Zero-point correction 0.238579 Eh
Thermal correction to Energy 0.255990 Eh
Thermal correction to Enthalpy 0.256934 Eh
Thermal correction to Gibbs Free Energy 0.192139 Eh
Sum of electronic and zero-point Energies -836.588854 Eh
Sum of electronic and thermal Energies -836.571443 Eh
Sum of electronic and thermal Enthalpies -836.570499 Eh
Sum of electronic and thermal Free Energies -836.635293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6072 -1.3618 0.0002 3.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9439 -102.0278 -100.9810 -31.5490 -0.0031 -0.0006

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