GENERAL INFO

Title: 000038214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 2
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: -441.093211504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9364 -0.0361 -2.1189 2.3169

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0010 -55.0696 -59.0757 2.7560 1.1559 -0.6206

JOB |

Energies

Energy Value Units
SCF Done: -441.093199826 Eh
Zero-point correction 0.187955 Eh
Thermal correction to Energy 0.199519 Eh
Thermal correction to Enthalpy 0.200463 Eh
Thermal correction to Gibbs Free Energy 0.149568 Eh
Sum of electronic and zero-point Energies -440.905245 Eh
Sum of electronic and thermal Energies -440.893681 Eh
Sum of electronic and thermal Enthalpies -440.892736 Eh
Sum of electronic and thermal Free Energies -440.943632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9577 -0.4579 -2.0593 2.3168

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5320 -55.4790 -59.2786 1.2350 -1.7852 -0.2582

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