GENERAL INFO

Title: 000003816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -744.778091657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3526 2.0322 0.7803 2.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8411 -93.9378 -95.8851 -1.7601 1.9984 -1.5333

JOB |

Energies

Energy Value Units
SCF Done: -744.778133005 Eh
Zero-point correction 0.241633 Eh
Thermal correction to Energy 0.257513 Eh
Thermal correction to Enthalpy 0.258457 Eh
Thermal correction to Gibbs Free Energy 0.196697 Eh
Sum of electronic and zero-point Energies -744.536500 Eh
Sum of electronic and thermal Energies -744.520620 Eh
Sum of electronic and thermal Enthalpies -744.519676 Eh
Sum of electronic and thermal Free Energies -744.581436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5778 -1.6627 -1.3280 2.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0938 -92.8131 -96.6215 3.4356 0.6828 -0.3794

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