GENERAL INFO

Title: 000077163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -520.723491104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2433 -0.6442 -0.0938 0.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0090 -68.8802 -69.9155 -1.2702 -1.7971 -3.7463

JOB |

Energies

Energy Value Units
SCF Done: -520.723496629 Eh
Zero-point correction 0.264977 Eh
Thermal correction to Energy 0.279658 Eh
Thermal correction to Enthalpy 0.280602 Eh
Thermal correction to Gibbs Free Energy 0.222977 Eh
Sum of electronic and zero-point Energies -520.458519 Eh
Sum of electronic and thermal Energies -520.443839 Eh
Sum of electronic and thermal Enthalpies -520.442895 Eh
Sum of electronic and thermal Free Energies -520.500520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2221 -0.6579 -0.0335 0.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1016 -69.4745 -69.2165 -1.6502 -1.7927 -3.7224

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