GENERAL INFO

Title: 000018400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -480.350860685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3498 2.5492 0.1120 2.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6362 -64.7073 -63.0022 -11.2439 -0.4165 -0.1652

JOB |

Energies

Energy Value Units
SCF Done: -480.350868663 Eh
Zero-point correction 0.215550 Eh
Thermal correction to Energy 0.228249 Eh
Thermal correction to Enthalpy 0.229194 Eh
Thermal correction to Gibbs Free Energy 0.176004 Eh
Sum of electronic and zero-point Energies -480.135318 Eh
Sum of electronic and thermal Energies -480.122619 Eh
Sum of electronic and thermal Enthalpies -480.121675 Eh
Sum of electronic and thermal Free Energies -480.174865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3119 -2.5565 -0.0012 2.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3432 -65.0995 -62.9916 11.2269 -0.0052 -0.0091

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