GENERAL INFO

Title: 000159496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 O 5
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: -705.725730397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6616 0.8374 0.7288 5.7694

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6158 -77.1877 -75.3346 -1.6295 5.1713 6.7208

JOB |

Energies

Energy Value Units
SCF Done: -705.725767461 Eh
Zero-point correction 0.231181 Eh
Thermal correction to Energy 0.245303 Eh
Thermal correction to Enthalpy 0.246248 Eh
Thermal correction to Gibbs Free Energy 0.191340 Eh
Sum of electronic and zero-point Energies -705.494586 Eh
Sum of electronic and thermal Energies -705.480464 Eh
Sum of electronic and thermal Enthalpies -705.479520 Eh
Sum of electronic and thermal Free Energies -705.534427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6980 -0.5928 -0.6834 5.7694

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9175 -77.5543 -75.0580 1.8436 -4.8676 6.8581

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