GENERAL INFO

Title: 000077056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48305
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: -405.157463546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2444 1.0480 -1.7908 2.4195

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5608 -52.8699 -58.3716 5.3122 -3.1008 -0.7315

JOB |

Energies

Energy Value Units
SCF Done: -405.157452843 Eh
Zero-point correction 0.214164 Eh
Thermal correction to Energy 0.223999 Eh
Thermal correction to Enthalpy 0.224943 Eh
Thermal correction to Gibbs Free Energy 0.179662 Eh
Sum of electronic and zero-point Energies -404.943289 Eh
Sum of electronic and thermal Energies -404.933454 Eh
Sum of electronic and thermal Enthalpies -404.932510 Eh
Sum of electronic and thermal Free Energies -404.977790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2341 -1.0740 1.7825 2.4195

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5813 -52.8747 -58.5083 -5.3968 3.0675 -0.5390

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