GENERAL INFO

Title: 000050008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33096
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: -516.231429790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4901 3.9132 1.0388 4.3142

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9304 -61.9099 -59.4841 13.4482 1.0319 0.8837

JOB |

Energies

Energy Value Units
SCF Done: -516.231424616 Eh
Zero-point correction 0.192457 Eh
Thermal correction to Energy 0.204870 Eh
Thermal correction to Enthalpy 0.205815 Eh
Thermal correction to Gibbs Free Energy 0.152700 Eh
Sum of electronic and zero-point Energies -516.038967 Eh
Sum of electronic and thermal Energies -516.026554 Eh
Sum of electronic and thermal Enthalpies -516.025610 Eh
Sum of electronic and thermal Free Energies -516.078724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4276 3.9550 0.9656 4.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6750 -62.4320 -59.5575 13.6206 0.7549 0.6974

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