GENERAL INFO

Title: 000002582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -519.935092170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3101 -1.3504 -0.0423 10.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.7054 -65.2757 -59.3551 3.1511 -0.2060 0.1107

JOB |

Energies

Energy Value Units
SCF Done: -519.935092056 Eh
Zero-point correction 0.257693 Eh
Thermal correction to Energy 0.271949 Eh
Thermal correction to Enthalpy 0.272893 Eh
Thermal correction to Gibbs Free Energy 0.215134 Eh
Sum of electronic and zero-point Energies -519.677399 Eh
Sum of electronic and thermal Energies -519.663143 Eh
Sum of electronic and thermal Enthalpies -519.662199 Eh
Sum of electronic and thermal Free Energies -519.719958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9884 -1.5348 0.0074 10.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.8968 -65.3348 -59.3541 -2.3355 0.0126 0.0222

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