GENERAL INFO

Title: 000160433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102135
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: -953.467045868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2235 -4.7451 -0.0387 5.7366

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9791 -123.1467 -119.5467 0.8838 4.5389 4.7722

JOB |

Energies

Energy Value Units
SCF Done: -953.467042578 Eh
Zero-point correction 0.304109 Eh
Thermal correction to Energy 0.323512 Eh
Thermal correction to Enthalpy 0.324457 Eh
Thermal correction to Gibbs Free Energy 0.255362 Eh
Sum of electronic and zero-point Energies -953.162934 Eh
Sum of electronic and thermal Energies -953.143530 Eh
Sum of electronic and thermal Enthalpies -953.142586 Eh
Sum of electronic and thermal Free Energies -953.211681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3204 -4.6609 -0.4038 5.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7783 -124.7518 -118.8674 1.1076 4.7727 4.2186

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