GENERAL INFO

Title: 000071954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -868.164478879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6840 10.7374 2.6753 16.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4544 -67.2014 -110.0503 -28.6518 -0.3051 1.9584

JOB |

Energies

Energy Value Units
SCF Done: -868.164421961 Eh
Zero-point correction 0.407232 Eh
Thermal correction to Energy 0.427811 Eh
Thermal correction to Enthalpy 0.428755 Eh
Thermal correction to Gibbs Free Energy 0.354569 Eh
Sum of electronic and zero-point Energies -867.757190 Eh
Sum of electronic and thermal Energies -867.736611 Eh
Sum of electronic and thermal Enthalpies -867.735667 Eh
Sum of electronic and thermal Free Energies -867.809853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8323 -11.4307 1.5263 15.8218

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1208 -64.5559 -109.9028 -23.7673 -2.9103 1.7863

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