GENERAL INFO

Title: 000039342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26346
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: -675.146410608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4263 0.4132 3.0219 3.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6980 -94.0428 -102.3422 0.2549 -9.7465 -2.7456

JOB |

Energies

Energy Value Units
SCF Done: -675.146369272 Eh
Zero-point correction 0.322639 Eh
Thermal correction to Energy 0.338368 Eh
Thermal correction to Enthalpy 0.339313 Eh
Thermal correction to Gibbs Free Energy 0.278757 Eh
Sum of electronic and zero-point Energies -674.823730 Eh
Sum of electronic and thermal Energies -674.808001 Eh
Sum of electronic and thermal Enthalpies -674.807057 Eh
Sum of electronic and thermal Free Energies -674.867613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5092 0.5098 2.9661 3.3669

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4119 -93.1667 -103.9137 3.1553 8.1712 -0.0292

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