GENERAL INFO

Title: 000049827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 2 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: -923.078836744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3414 1.4759 -2.2297 2.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3986 -126.8907 -131.7997 -2.4176 0.3531 -0.0346

JOB |

Energies

Energy Value Units
SCF Done: -923.078768002 Eh
Zero-point correction 0.412298 Eh
Thermal correction to Energy 0.431875 Eh
Thermal correction to Enthalpy 0.432819 Eh
Thermal correction to Gibbs Free Energy 0.364416 Eh
Sum of electronic and zero-point Energies -922.666470 Eh
Sum of electronic and thermal Energies -922.646893 Eh
Sum of electronic and thermal Enthalpies -922.645949 Eh
Sum of electronic and thermal Free Energies -922.714352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5127 1.9887 1.6450 2.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6049 -127.8518 -131.3852 2.1204 -0.3513 -1.5009

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