GENERAL INFO

Title: 000020125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -444.453185730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4636 -2.1288 -3.4101 4.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8409 -65.7894 -61.6441 -2.2544 -4.8307 -7.7528

JOB |

Energies

Energy Value Units
SCF Done: -444.453186004 Eh
Zero-point correction 0.240041 Eh
Thermal correction to Energy 0.253064 Eh
Thermal correction to Enthalpy 0.254008 Eh
Thermal correction to Gibbs Free Energy 0.199607 Eh
Sum of electronic and zero-point Energies -444.213145 Eh
Sum of electronic and thermal Energies -444.200122 Eh
Sum of electronic and thermal Enthalpies -444.199178 Eh
Sum of electronic and thermal Free Energies -444.253579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4126 -2.1753 3.3873 4.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7678 -66.2285 -61.4964 2.3817 -4.7125 7.9636

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