GENERAL INFO

Title: 000205601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124648
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: -675.145701413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0067 0.9733 -2.8486 3.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8344 -98.6179 -99.3500 2.6711 -2.8553 -1.0080

JOB |

Energies

Energy Value Units
SCF Done: -675.145680982 Eh
Zero-point correction 0.317738 Eh
Thermal correction to Energy 0.335186 Eh
Thermal correction to Enthalpy 0.336130 Eh
Thermal correction to Gibbs Free Energy 0.270147 Eh
Sum of electronic and zero-point Energies -674.827943 Eh
Sum of electronic and thermal Energies -674.810495 Eh
Sum of electronic and thermal Enthalpies -674.809551 Eh
Sum of electronic and thermal Free Energies -674.875534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0314 2.0918 -2.1531 3.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5471 -96.9362 -100.2587 4.9858 0.0853 0.0014

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