GENERAL INFO

Title: 000029348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 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: -677.548812622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4255 3.0237 -2.2583 3.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7549 -97.1279 -102.2610 4.7669 -4.9490 1.8327

JOB |

Energies

Energy Value Units
SCF Done: -677.548829019 Eh
Zero-point correction 0.366260 Eh
Thermal correction to Energy 0.383695 Eh
Thermal correction to Enthalpy 0.384639 Eh
Thermal correction to Gibbs Free Energy 0.320264 Eh
Sum of electronic and zero-point Energies -677.182569 Eh
Sum of electronic and thermal Energies -677.165134 Eh
Sum of electronic and thermal Enthalpies -677.164190 Eh
Sum of electronic and thermal Free Energies -677.228565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3883 3.0830 2.1835 3.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5481 -97.3620 -102.4382 -4.7162 -4.6345 -2.1756

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