GENERAL INFO

Title: 000064156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 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: -752.656365235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3248 1.0972 2.1694 3.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3856 -105.4338 -103.7664 10.0743 7.8788 -0.6546

JOB |

Energies

Energy Value Units
SCF Done: -752.656381823 Eh
Zero-point correction 0.373623 Eh
Thermal correction to Energy 0.390280 Eh
Thermal correction to Enthalpy 0.391224 Eh
Thermal correction to Gibbs Free Energy 0.329940 Eh
Sum of electronic and zero-point Energies -752.282759 Eh
Sum of electronic and thermal Energies -752.266102 Eh
Sum of electronic and thermal Enthalpies -752.265158 Eh
Sum of electronic and thermal Free Energies -752.326442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3226 -0.5528 -2.3691 3.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2988 -103.1383 -104.4876 -7.8503 -9.0679 0.0621

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