GENERAL INFO

Title: 000233570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O4
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: -953.426155394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 0.0003 0.0005 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5890 -116.7324 -122.7954 -9.5191 2.1570 -6.2403

JOB |

Energies

Energy Value Units
SCF Done: -953.426195420 Eh
Zero-point correction 0.308361 Eh
Thermal correction to Energy 0.326071 Eh
Thermal correction to Enthalpy 0.327015 Eh
Thermal correction to Gibbs Free Energy 0.260368 Eh
Sum of electronic and zero-point Energies -953.117834 Eh
Sum of electronic and thermal Energies -953.100125 Eh
Sum of electronic and thermal Enthalpies -953.099181 Eh
Sum of electronic and thermal Free Energies -953.165828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 -0.0005 0.0003 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1178 -123.7043 -116.2966 -7.3296 -6.7969 5.4734

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