GENERAL INFO

Title: 000144589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -829.765395533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5845 -1.9010 1.1321 2.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8925 -123.3613 -120.0572 13.0259 -8.7995 8.7766

JOB |

Energies

Energy Value Units
SCF Done: -829.765404391 Eh
Zero-point correction 0.389923 Eh
Thermal correction to Energy 0.408763 Eh
Thermal correction to Enthalpy 0.409708 Eh
Thermal correction to Gibbs Free Energy 0.343532 Eh
Sum of electronic and zero-point Energies -829.375481 Eh
Sum of electronic and thermal Energies -829.356641 Eh
Sum of electronic and thermal Enthalpies -829.355697 Eh
Sum of electronic and thermal Free Energies -829.421873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5022 -1.8697 1.2866 2.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9604 -123.1062 -121.6015 12.6610 -9.5869 9.4865

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