GENERAL INFO

Title: 000100621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 O 3
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: -980.056232739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0122 -1.4724 2.0377 3.2201

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3287 -132.0420 -128.7503 5.8133 1.4254 -3.8830

JOB |

Energies

Energy Value Units
SCF Done: -980.056234202 Eh
Zero-point correction 0.394424 Eh
Thermal correction to Energy 0.417569 Eh
Thermal correction to Enthalpy 0.418513 Eh
Thermal correction to Gibbs Free Energy 0.339737 Eh
Sum of electronic and zero-point Energies -979.661810 Eh
Sum of electronic and thermal Energies -979.638665 Eh
Sum of electronic and thermal Enthalpies -979.637721 Eh
Sum of electronic and thermal Free Energies -979.716497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9883 1.4642 2.0671 3.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7938 -132.9491 -128.4611 5.6407 -0.3923 3.7332

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