GENERAL INFO

Title: 000023169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 N 1 O 1
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: -367.463034353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3090 -0.2741 1.7447 6.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9146 -43.3658 -42.4498 -1.4139 7.5978 1.1710

JOB |

Energies

Energy Value Units
SCF Done: -367.463035281 Eh
Zero-point correction 0.220278 Eh
Thermal correction to Energy 0.231268 Eh
Thermal correction to Enthalpy 0.232212 Eh
Thermal correction to Gibbs Free Energy 0.184092 Eh
Sum of electronic and zero-point Energies -367.242758 Eh
Sum of electronic and thermal Energies -367.231768 Eh
Sum of electronic and thermal Enthalpies -367.230824 Eh
Sum of electronic and thermal Free Energies -367.278943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2187 0.3197 -1.7473 6.4674

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1492 -43.1296 -42.6797 0.3612 -7.7354 1.3031

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