GENERAL INFO

Title: 000076501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -593.560256577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3351 -0.4716 -4.3098 4.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5085 -75.2475 -75.5555 -4.6201 -5.5627 0.4466

JOB |

Energies

Energy Value Units
SCF Done: -593.560235816 Eh
Zero-point correction 0.224975 Eh
Thermal correction to Energy 0.239593 Eh
Thermal correction to Enthalpy 0.240538 Eh
Thermal correction to Gibbs Free Energy 0.182423 Eh
Sum of electronic and zero-point Energies -593.335261 Eh
Sum of electronic and thermal Energies -593.320642 Eh
Sum of electronic and thermal Enthalpies -593.319698 Eh
Sum of electronic and thermal Free Energies -593.377812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5094 1.1658 4.1582 4.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9436 -72.4575 -77.3208 6.3959 4.6679 1.0416

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