GENERAL INFO

Title: 000104999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1067.63953742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9404 1.5667 -0.2049 4.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2317 -122.8443 -134.7080 0.8127 2.3720 -0.1040

JOB |

Energies

Energy Value Units
SCF Done: -1067.63952604 Eh
Zero-point correction 0.320186 Eh
Thermal correction to Energy 0.342615 Eh
Thermal correction to Enthalpy 0.343559 Eh
Thermal correction to Gibbs Free Energy 0.268194 Eh
Sum of electronic and zero-point Energies -1067.319340 Eh
Sum of electronic and thermal Energies -1067.296911 Eh
Sum of electronic and thermal Enthalpies -1067.295967 Eh
Sum of electronic and thermal Free Energies -1067.371332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9195 -1.6096 0.2638 4.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0235 -122.4754 -134.8882 -1.1894 -2.1818 0.7106

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