GENERAL INFO

Title: 000038045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -951.005795313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8173 -8.6057 1.7300 10.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1708 -127.4537 -118.0245 10.1238 -5.1641 1.9302

JOB |

Energies

Energy Value Units
SCF Done: -951.005877252 Eh
Zero-point correction 0.261838 Eh
Thermal correction to Energy 0.278353 Eh
Thermal correction to Enthalpy 0.279297 Eh
Thermal correction to Gibbs Free Energy 0.217840 Eh
Sum of electronic and zero-point Energies -950.744040 Eh
Sum of electronic and thermal Energies -950.727524 Eh
Sum of electronic and thermal Enthalpies -950.726580 Eh
Sum of electronic and thermal Free Energies -950.788037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0058 -9.5449 -0.3369 10.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3517 -131.5525 -117.6983 7.7420 -2.4337 -0.7948

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