GENERAL INFO

Title: 000230619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO
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: -675.112744299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9188 1.7305 2.8652 3.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8125 -94.9447 -104.6628 -0.2507 -1.3793 -1.8227

JOB |

Energies

Energy Value Units
SCF Done: -675.112830029 Eh
Zero-point correction 0.316858 Eh
Thermal correction to Energy 0.334548 Eh
Thermal correction to Enthalpy 0.335492 Eh
Thermal correction to Gibbs Free Energy 0.270731 Eh
Sum of electronic and zero-point Energies -674.795972 Eh
Sum of electronic and thermal Energies -674.778282 Eh
Sum of electronic and thermal Enthalpies -674.777338 Eh
Sum of electronic and thermal Free Energies -674.842099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8184 -2.4700 2.2973 3.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3787 -96.5086 -103.3730 0.1730 0.1579 4.2961

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