GENERAL INFO

Title: 000077614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58650
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: -405.180846775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5704 -0.5287 2.2463 3.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5657 -55.7254 -60.6127 -0.8937 0.6333 0.8650

JOB |

Energies

Energy Value Units
SCF Done: -405.180845564 Eh
Zero-point correction 0.215577 Eh
Thermal correction to Energy 0.224993 Eh
Thermal correction to Enthalpy 0.225938 Eh
Thermal correction to Gibbs Free Energy 0.182013 Eh
Sum of electronic and zero-point Energies -404.965268 Eh
Sum of electronic and thermal Energies -404.955852 Eh
Sum of electronic and thermal Enthalpies -404.954908 Eh
Sum of electronic and thermal Free Energies -404.998833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4151 0.6247 -2.3894 3.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9103 -55.6664 -60.2813 1.2250 -1.4963 0.7734

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