GENERAL INFO

Title: 000001734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 1 O 2
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: -1019.45791637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1611 7.2137 -3.2767 16.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1867 -111.1505 -125.9674 -30.2661 9.8211 -2.0676

JOB |

Energies

Energy Value Units
SCF Done: -1019.45779247 Eh
Zero-point correction 0.425647 Eh
Thermal correction to Energy 0.446824 Eh
Thermal correction to Enthalpy 0.447768 Eh
Thermal correction to Gibbs Free Energy 0.375346 Eh
Sum of electronic and zero-point Energies -1019.032146 Eh
Sum of electronic and thermal Energies -1019.010968 Eh
Sum of electronic and thermal Enthalpies -1019.010024 Eh
Sum of electronic and thermal Free Energies -1019.082447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.3618 0.9458 -0.8072 15.4120

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9162 -127.8137 -124.9369 2.2699 0.5839 1.6202

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