GENERAL INFO

Title: 000066191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39581
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: -405.190162025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8856 3.5283 -1.2348 4.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9927 -60.0785 -56.8165 3.1247 -1.8522 0.9598

JOB |

Energies

Energy Value Units
SCF Done: -405.190162704 Eh
Zero-point correction 0.211648 Eh
Thermal correction to Energy 0.223299 Eh
Thermal correction to Enthalpy 0.224243 Eh
Thermal correction to Gibbs Free Energy 0.173758 Eh
Sum of electronic and zero-point Energies -404.978515 Eh
Sum of electronic and thermal Energies -404.966864 Eh
Sum of electronic and thermal Enthalpies -404.965920 Eh
Sum of electronic and thermal Free Energies -405.016405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9373 3.4417 1.3897 4.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1324 -60.1078 -57.0365 -3.2732 -2.0517 -1.2461

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