GENERAL INFO

Title: 000203262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120855
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: -1067.68990891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9839 0.0422 -0.1255 2.9868

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9622 -136.2839 -147.1800 1.6708 4.0989 -1.6021

JOB |

Energies

Energy Value Units
SCF Done: -1067.68995296 Eh
Zero-point correction 0.322516 Eh
Thermal correction to Energy 0.344011 Eh
Thermal correction to Enthalpy 0.344955 Eh
Thermal correction to Gibbs Free Energy 0.267612 Eh
Sum of electronic and zero-point Energies -1067.367437 Eh
Sum of electronic and thermal Energies -1067.345942 Eh
Sum of electronic and thermal Enthalpies -1067.344998 Eh
Sum of electronic and thermal Free Energies -1067.422341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9654 -0.0668 -0.3565 2.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8583 -147.6535 -135.9124 0.9496 -3.3699 0.7776

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