GENERAL INFO

Title: 000044780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: -1077.66689632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3084 -3.8250 -0.8673 4.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4375 -159.9529 -147.7690 -12.5833 4.8508 -3.4188

JOB |

Energies

Energy Value Units
SCF Done: -1077.66687726 Eh
Zero-point correction 0.473483 Eh
Thermal correction to Energy 0.499905 Eh
Thermal correction to Enthalpy 0.500850 Eh
Thermal correction to Gibbs Free Energy 0.417069 Eh
Sum of electronic and zero-point Energies -1077.193394 Eh
Sum of electronic and thermal Energies -1077.166972 Eh
Sum of electronic and thermal Enthalpies -1077.166028 Eh
Sum of electronic and thermal Free Energies -1077.249808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3722 4.1118 0.2160 4.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7151 -165.6144 -147.7703 8.9447 -7.0563 1.0737

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