GENERAL INFO

Title: 000231682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O4
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: -991.580061645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8360 1.7935 0.6339 2.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4569 -121.1824 -128.2034 -3.3586 -1.4066 3.7556

JOB |

Energies

Energy Value Units
SCF Done: -991.580014692 Eh
Zero-point correction 0.311380 Eh
Thermal correction to Energy 0.331809 Eh
Thermal correction to Enthalpy 0.332753 Eh
Thermal correction to Gibbs Free Energy 0.258826 Eh
Sum of electronic and zero-point Energies -991.268635 Eh
Sum of electronic and thermal Energies -991.248206 Eh
Sum of electronic and thermal Enthalpies -991.247262 Eh
Sum of electronic and thermal Free Energies -991.321189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7605 1.8082 0.6842 2.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0032 -121.9663 -127.9486 -3.3904 -1.6186 3.8652

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