GENERAL INFO

Title: 000029130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 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: -946.279159495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1728 -2.0371 1.0690 2.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1326 -136.3019 -134.2282 -1.1416 -0.5401 -3.4595

JOB |

Energies

Energy Value Units
SCF Done: -946.279061213 Eh
Zero-point correction 0.445997 Eh
Thermal correction to Energy 0.470796 Eh
Thermal correction to Enthalpy 0.471740 Eh
Thermal correction to Gibbs Free Energy 0.390115 Eh
Sum of electronic and zero-point Energies -945.833064 Eh
Sum of electronic and thermal Energies -945.808265 Eh
Sum of electronic and thermal Enthalpies -945.807321 Eh
Sum of electronic and thermal Free Energies -945.888946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1400 -2.1066 -0.9652 2.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6451 -136.2578 -134.2382 1.2423 -1.0509 3.3800

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