GENERAL INFO

Title: 000292149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181337
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: -991.532514012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0722 0.2201 2.5728 2.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8129 -115.4543 -118.5391 14.2985 5.6672 -2.5356

JOB |

Energies

Energy Value Units
SCF Done: -991.532477885 Eh
Zero-point correction 0.307340 Eh
Thermal correction to Energy 0.328139 Eh
Thermal correction to Enthalpy 0.329084 Eh
Thermal correction to Gibbs Free Energy 0.255469 Eh
Sum of electronic and zero-point Energies -991.225138 Eh
Sum of electronic and thermal Energies -991.204339 Eh
Sum of electronic and thermal Enthalpies -991.203394 Eh
Sum of electronic and thermal Free Energies -991.277009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8352 0.0227 2.6681 2.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3589 -114.1573 -120.4556 13.6355 -6.2874 3.5771

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