GENERAL INFO

Title: 000252033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154572
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: -405.128214719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7057 0.6925 -0.1549 1.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6607 -53.9801 -58.0285 -2.1874 -0.1541 -0.1957

JOB |

Energies

Energy Value Units
SCF Done: -405.128214674 Eh
Zero-point correction 0.210403 Eh
Thermal correction to Energy 0.222190 Eh
Thermal correction to Enthalpy 0.223134 Eh
Thermal correction to Gibbs Free Energy 0.172112 Eh
Sum of electronic and zero-point Energies -404.917811 Eh
Sum of electronic and thermal Energies -404.906025 Eh
Sum of electronic and thermal Enthalpies -404.905080 Eh
Sum of electronic and thermal Free Energies -404.956103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7205 0.6937 -0.0310 1.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6063 -54.1441 -57.9687 -2.1331 -0.5348 0.4655

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