GENERAL INFO

Title: 000244443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H31NO
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: -719.194042138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4432 0.4376 -2.8712 4.5046

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1081 -105.1657 -109.7940 4.7114 -22.6821 2.9788

JOB |

Energies

Energy Value Units
SCF Done: -719.193935505 Eh
Zero-point correction 0.434998 Eh
Thermal correction to Energy 0.456916 Eh
Thermal correction to Enthalpy 0.457860 Eh
Thermal correction to Gibbs Free Energy 0.378553 Eh
Sum of electronic and zero-point Energies -718.758938 Eh
Sum of electronic and thermal Energies -718.737019 Eh
Sum of electronic and thermal Enthalpies -718.736075 Eh
Sum of electronic and thermal Free Energies -718.815382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4319 0.6010 -2.8553 4.5046

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5725 -103.7524 -111.5010 -3.5573 23.4457 -0.7348

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