GENERAL INFO

Title: 000252506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NO2
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: -441.084220054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7515 1.4502 -2.1495 3.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5164 -64.2570 -53.1971 -7.9082 -2.5485 3.0762

JOB |

Energies

Energy Value Units
SCF Done: -441.084225712 Eh
Zero-point correction 0.189039 Eh
Thermal correction to Energy 0.200203 Eh
Thermal correction to Enthalpy 0.201148 Eh
Thermal correction to Gibbs Free Energy 0.150774 Eh
Sum of electronic and zero-point Energies -440.895187 Eh
Sum of electronic and thermal Energies -440.884022 Eh
Sum of electronic and thermal Enthalpies -440.883078 Eh
Sum of electronic and thermal Free Energies -440.933452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8814 -2.1516 -1.2740 3.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5662 -64.3706 -53.2130 -6.7291 5.5197 2.2059

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