GENERAL INFO

Title: 000002570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -953.409093987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0136 2.8681 0.8697 5.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7756 -120.7837 -122.1239 -4.2426 -8.8776 -7.3254

JOB |

Energies

Energy Value Units
SCF Done: -953.409011977 Eh
Zero-point correction 0.300606 Eh
Thermal correction to Energy 0.320543 Eh
Thermal correction to Enthalpy 0.321487 Eh
Thermal correction to Gibbs Free Energy 0.253378 Eh
Sum of electronic and zero-point Energies -953.108406 Eh
Sum of electronic and thermal Energies -953.088469 Eh
Sum of electronic and thermal Enthalpies -953.087525 Eh
Sum of electronic and thermal Free Energies -953.155634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0216 -2.8657 -0.8312 5.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7218 -128.1995 -114.9985 -8.7033 4.2677 3.2049

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