GENERAL INFO

Title: 000221390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO
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: -405.189755497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1993 -2.8610 -2.9662 4.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7798 -61.4609 -54.1550 -4.9642 -6.5445 -5.0850

JOB |

Energies

Energy Value Units
SCF Done: -405.189728843 Eh
Zero-point correction 0.211592 Eh
Thermal correction to Energy 0.222302 Eh
Thermal correction to Enthalpy 0.223246 Eh
Thermal correction to Gibbs Free Energy 0.174895 Eh
Sum of electronic and zero-point Energies -404.978137 Eh
Sum of electronic and thermal Energies -404.967427 Eh
Sum of electronic and thermal Enthalpies -404.966482 Eh
Sum of electronic and thermal Free Energies -405.014834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9025 3.0097 2.9239 4.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0142 -62.4182 -54.2613 5.3309 6.6338 -5.5248

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