GENERAL INFO

Title: 000278477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H17NO
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: -406.346187227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7523 0.4084 -0.8769 2.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1232 -60.4042 -54.5112 0.3332 6.9664 -1.5297

JOB |

Energies

Energy Value Units
SCF Done: -406.346170536 Eh
Zero-point correction 0.233878 Eh
Thermal correction to Energy 0.246284 Eh
Thermal correction to Enthalpy 0.247228 Eh
Thermal correction to Gibbs Free Energy 0.194476 Eh
Sum of electronic and zero-point Energies -406.112292 Eh
Sum of electronic and thermal Energies -406.099887 Eh
Sum of electronic and thermal Enthalpies -406.098943 Eh
Sum of electronic and thermal Free Energies -406.151695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7804 0.4104 -0.8174 2.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1888 -60.1384 -54.4433 0.2440 6.5044 -2.2208

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