GENERAL INFO

Title: 000097405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 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: -820.918548373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9422 4.8554 0.1451 4.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5658 -105.5975 -101.2557 -15.0025 -1.3284 0.9701

JOB |

Energies

Energy Value Units
SCF Done: -820.918505248 Eh
Zero-point correction 0.251675 Eh
Thermal correction to Energy 0.269900 Eh
Thermal correction to Enthalpy 0.270844 Eh
Thermal correction to Gibbs Free Energy 0.203232 Eh
Sum of electronic and zero-point Energies -820.666830 Eh
Sum of electronic and thermal Energies -820.648605 Eh
Sum of electronic and thermal Enthalpies -820.647661 Eh
Sum of electronic and thermal Free Energies -820.715274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6912 4.8997 0.0310 4.9483

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0226 -104.8202 -101.3521 -16.4034 0.0215 0.0816

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