GENERAL INFO

Title: 000018232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 O 1
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: -405.149306670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5469 0.9102 0.7432 1.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2194 -54.9650 -57.3079 4.6487 6.2983 0.3312

JOB |

Energies

Energy Value Units
SCF Done: -405.149285548 Eh
Zero-point correction 0.214747 Eh
Thermal correction to Energy 0.224548 Eh
Thermal correction to Enthalpy 0.225492 Eh
Thermal correction to Gibbs Free Energy 0.179565 Eh
Sum of electronic and zero-point Energies -404.934539 Eh
Sum of electronic and thermal Energies -404.924737 Eh
Sum of electronic and thermal Enthalpies -404.923793 Eh
Sum of electronic and thermal Free Energies -404.969721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5429 0.8643 -0.7990 1.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0468 -54.9860 -57.4307 -4.2852 6.4507 -0.4395

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