GENERAL INFO

Title: 000277605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21NO
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: -522.912228910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5405 0.2133 -2.0032 2.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6575 -74.2507 -72.0151 0.5978 3.2921 -1.3787

JOB |

Energies

Energy Value Units
SCF Done: -522.912097312 Eh
Zero-point correction 0.297638 Eh
Thermal correction to Energy 0.311888 Eh
Thermal correction to Enthalpy 0.312832 Eh
Thermal correction to Gibbs Free Energy 0.255219 Eh
Sum of electronic and zero-point Energies -522.614459 Eh
Sum of electronic and thermal Energies -522.600210 Eh
Sum of electronic and thermal Enthalpies -522.599266 Eh
Sum of electronic and thermal Free Energies -522.656879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3071 -1.9424 0.9751 2.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6533 -72.1771 -75.1479 3.4419 -2.6433 0.0422

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