GENERAL INFO

Title: 000185334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1029.55379266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1458 -1.2456 1.4611 2.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0310 -114.8144 -126.9521 -1.9208 -2.4171 0.4266

JOB |

Energies

Energy Value Units
SCF Done: -1029.55378914 Eh
Zero-point correction 0.311386 Eh
Thermal correction to Energy 0.333826 Eh
Thermal correction to Enthalpy 0.334770 Eh
Thermal correction to Gibbs Free Energy 0.257799 Eh
Sum of electronic and zero-point Energies -1029.242403 Eh
Sum of electronic and thermal Energies -1029.219964 Eh
Sum of electronic and thermal Enthalpies -1029.219019 Eh
Sum of electronic and thermal Free Energies -1029.295990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0188 -1.2619 -1.5387 2.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8228 -114.6526 -126.9538 0.9286 -2.6465 0.0739

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