GENERAL INFO

Title: 000201845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -952.284758928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7291 -0.0054 1.7877 1.9307

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8818 -116.4270 -121.9770 13.1515 1.5477 -5.2180

JOB |

Energies

Energy Value Units
SCF Done: -952.284680927 Eh
Zero-point correction 0.284689 Eh
Thermal correction to Energy 0.301386 Eh
Thermal correction to Enthalpy 0.302330 Eh
Thermal correction to Gibbs Free Energy 0.237797 Eh
Sum of electronic and zero-point Energies -951.999992 Eh
Sum of electronic and thermal Energies -951.983295 Eh
Sum of electronic and thermal Enthalpies -951.982351 Eh
Sum of electronic and thermal Free Energies -952.046884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9904 0.3413 1.6221 1.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1623 -121.1464 -118.6284 11.7599 -2.5137 -7.4901

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