GENERAL INFO

Title: 000047154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -441.360493697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3036 -2.3394 0.0080 2.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7995 -33.9493 -48.9860 -2.0456 -9.6199 -2.5495

JOB |

Energies

Energy Value Units
SCF Done: -441.360376797 Eh
Zero-point correction 0.201680 Eh
Thermal correction to Energy 0.212633 Eh
Thermal correction to Enthalpy 0.213578 Eh
Thermal correction to Gibbs Free Energy 0.164666 Eh
Sum of electronic and zero-point Energies -441.158697 Eh
Sum of electronic and thermal Energies -441.147743 Eh
Sum of electronic and thermal Enthalpies -441.146799 Eh
Sum of electronic and thermal Free Energies -441.195711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 2.1206 -0.0004 2.1206

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4305 -33.6814 -48.8479 0.0152 9.9769 -0.0044

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