GENERAL INFO

Title: 000136408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -406.337892181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1570 -1.4660 -0.3157 1.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1950 -56.1410 -59.9436 5.9717 -4.0119 0.7166

JOB |

Energies

Energy Value Units
SCF Done: -406.337879300 Eh
Zero-point correction 0.233047 Eh
Thermal correction to Energy 0.245366 Eh
Thermal correction to Enthalpy 0.246311 Eh
Thermal correction to Gibbs Free Energy 0.195056 Eh
Sum of electronic and zero-point Energies -406.104832 Eh
Sum of electronic and thermal Energies -406.092513 Eh
Sum of electronic and thermal Enthalpies -406.091569 Eh
Sum of electronic and thermal Free Energies -406.142823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3537 1.2064 -0.5459 1.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1766 -54.5016 -59.5236 4.7829 3.1045 -0.3960

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