GENERAL INFO

Title: 000118599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -998.418739220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3183 -1.0865 -0.0871 1.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1140 -113.9056 -136.7363 11.1027 7.0696 17.5600

JOB |

Energies

Energy Value Units
SCF Done: -998.418771058 Eh
Zero-point correction 0.410960 Eh
Thermal correction to Energy 0.433737 Eh
Thermal correction to Enthalpy 0.434681 Eh
Thermal correction to Gibbs Free Energy 0.357586 Eh
Sum of electronic and zero-point Energies -998.007811 Eh
Sum of electronic and thermal Energies -997.985034 Eh
Sum of electronic and thermal Enthalpies -997.984090 Eh
Sum of electronic and thermal Free Energies -998.061185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7629 0.9218 0.1101 1.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2698 -105.9801 -146.2848 8.6005 1.2483 0.7444

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