GENERAL INFO

Title: 000233598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138612
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: -405.128665248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2959 0.8728 -0.1195 0.9293

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0671 -53.1297 -57.8205 -2.0843 0.6891 0.1426

JOB |

Energies

Energy Value Units
SCF Done: -405.128693959 Eh
Zero-point correction 0.210512 Eh
Thermal correction to Energy 0.222275 Eh
Thermal correction to Enthalpy 0.223219 Eh
Thermal correction to Gibbs Free Energy 0.172290 Eh
Sum of electronic and zero-point Energies -404.918182 Eh
Sum of electronic and thermal Energies -404.906419 Eh
Sum of electronic and thermal Enthalpies -404.905474 Eh
Sum of electronic and thermal Free Energies -404.956404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3290 -0.8675 -0.0493 0.9292

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8933 -53.4252 -57.7609 -2.2390 -0.5109 -0.5171

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