GENERAL INFO

Title: 000146133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 1 O 2
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: -751.432867212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9201 -0.8239 -2.0666 3.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6886 -97.1657 -99.9076 1.4531 -7.0419 -7.6840

JOB |

Energies

Energy Value Units
SCF Done: -751.432864330 Eh
Zero-point correction 0.347312 Eh
Thermal correction to Energy 0.365051 Eh
Thermal correction to Enthalpy 0.365996 Eh
Thermal correction to Gibbs Free Energy 0.301910 Eh
Sum of electronic and zero-point Energies -751.085553 Eh
Sum of electronic and thermal Energies -751.067813 Eh
Sum of electronic and thermal Enthalpies -751.066869 Eh
Sum of electronic and thermal Free Energies -751.130954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9686 0.3521 2.1311 3.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6484 -92.4690 -103.8303 -1.9478 5.6537 -5.9488

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