GENERAL INFO

Title: 000034649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 1
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: -675.107587438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2847 -0.1954 3.0541 3.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4987 -93.1707 -102.7194 -3.5758 3.2193 -3.8723

JOB |

Energies

Energy Value Units
SCF Done: -675.107597415 Eh
Zero-point correction 0.319184 Eh
Thermal correction to Energy 0.336145 Eh
Thermal correction to Enthalpy 0.337090 Eh
Thermal correction to Gibbs Free Energy 0.272074 Eh
Sum of electronic and zero-point Energies -674.788413 Eh
Sum of electronic and thermal Energies -674.771452 Eh
Sum of electronic and thermal Enthalpies -674.770508 Eh
Sum of electronic and thermal Free Energies -674.835524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3071 -1.6345 -2.5675 3.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3038 -92.0035 -103.7448 4.4026 0.4958 -1.8612

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