GENERAL INFO

Title: 000097725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -516.212775310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0975 -0.3814 1.3059 2.5001

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3461 -58.6707 -64.0896 -14.8798 4.5261 1.4854

JOB |

Energies

Energy Value Units
SCF Done: -516.212783872 Eh
Zero-point correction 0.192209 Eh
Thermal correction to Energy 0.204735 Eh
Thermal correction to Enthalpy 0.205679 Eh
Thermal correction to Gibbs Free Energy 0.152494 Eh
Sum of electronic and zero-point Energies -516.020575 Eh
Sum of electronic and thermal Energies -516.008049 Eh
Sum of electronic and thermal Enthalpies -516.007105 Eh
Sum of electronic and thermal Free Energies -516.060290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1102 0.3042 -1.3057 2.5001

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5380 -58.8151 -64.2534 14.6396 -5.0076 1.3924

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