GENERAL INFO

Title: 000233487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NO3
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: -516.215117656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0530 -1.2090 0.7482 2.4973

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8425 -62.6871 -61.1080 7.2345 0.3662 3.3621

JOB |

Energies

Energy Value Units
SCF Done: -516.215140359 Eh
Zero-point correction 0.192739 Eh
Thermal correction to Energy 0.205082 Eh
Thermal correction to Enthalpy 0.206026 Eh
Thermal correction to Gibbs Free Energy 0.152903 Eh
Sum of electronic and zero-point Energies -516.022402 Eh
Sum of electronic and thermal Energies -516.010058 Eh
Sum of electronic and thermal Enthalpies -516.009114 Eh
Sum of electronic and thermal Free Energies -516.062238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0802 -1.2170 0.6541 2.4973

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1517 -62.7757 -61.4205 7.4522 0.4548 2.9752

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