GENERAL INFO

Title: 000240002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152807
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: -516.206040484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9259 -0.0361 1.7208 2.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5862 -52.6832 -64.2798 -5.1484 -2.9493 0.8380

JOB |

Energies

Energy Value Units
SCF Done: -516.206021711 Eh
Zero-point correction 0.190424 Eh
Thermal correction to Energy 0.203085 Eh
Thermal correction to Enthalpy 0.204029 Eh
Thermal correction to Gibbs Free Energy 0.152588 Eh
Sum of electronic and zero-point Energies -516.015598 Eh
Sum of electronic and thermal Energies -516.002937 Eh
Sum of electronic and thermal Enthalpies -516.001993 Eh
Sum of electronic and thermal Free Energies -516.053433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9254 0.0403 -1.7212 2.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5066 -52.9167 -64.5487 5.5158 2.6160 0.5202

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