GENERAL INFO

Title: 000173844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 O 3
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: -555.473657492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2652 -0.7941 -1.6950 1.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3233 -64.6764 -68.3370 -1.7091 -5.7485 1.3650

JOB |

Energies

Energy Value Units
SCF Done: -555.473629864 Eh
Zero-point correction 0.219346 Eh
Thermal correction to Energy 0.232115 Eh
Thermal correction to Enthalpy 0.233059 Eh
Thermal correction to Gibbs Free Energy 0.180722 Eh
Sum of electronic and zero-point Energies -555.254284 Eh
Sum of electronic and thermal Energies -555.241515 Eh
Sum of electronic and thermal Enthalpies -555.240571 Eh
Sum of electronic and thermal Free Energies -555.292908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2440 -0.9933 -1.5898 1.8904

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3952 -64.3226 -68.5514 -2.3154 -5.6040 1.0152

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