GENERAL INFO

Title: 000028383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: -945.101072607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0231 0.0576 -1.3959 1.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6732 -129.2958 -140.3608 2.3088 -1.3041 -1.8550

JOB |

Energies

Energy Value Units
SCF Done: -945.101064241 Eh
Zero-point correction 0.425652 Eh
Thermal correction to Energy 0.448523 Eh
Thermal correction to Enthalpy 0.449467 Eh
Thermal correction to Gibbs Free Energy 0.373618 Eh
Sum of electronic and zero-point Energies -944.675413 Eh
Sum of electronic and thermal Energies -944.652541 Eh
Sum of electronic and thermal Enthalpies -944.651597 Eh
Sum of electronic and thermal Free Energies -944.727446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1346 0.1714 -1.3803 1.3974

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3017 -130.2898 -141.1727 1.2125 -0.3610 -0.4299

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