GENERAL INFO

Title: 000075612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47936
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: -519.931264525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3390 -1.4208 -0.0332 11.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.0876 -64.1598 -59.1517 -7.2493 0.1711 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -519.931273812 Eh
Zero-point correction 0.256745 Eh
Thermal correction to Energy 0.270286 Eh
Thermal correction to Enthalpy 0.271230 Eh
Thermal correction to Gibbs Free Energy 0.215311 Eh
Sum of electronic and zero-point Energies -519.674529 Eh
Sum of electronic and thermal Energies -519.660988 Eh
Sum of electronic and thermal Enthalpies -519.660044 Eh
Sum of electronic and thermal Free Energies -519.715963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0222 -1.7356 0.0022 11.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1526 -64.3624 -59.1522 6.1444 0.0383 0.0052

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