GENERAL INFO

Title: 000049537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -959.964299594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7802 -0.9458 -1.3210 4.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9492 -131.3356 -138.8745 -7.7774 -7.2283 1.6954

JOB |

Energies

Energy Value Units
SCF Done: -959.964145115 Eh
Zero-point correction 0.396163 Eh
Thermal correction to Energy 0.416763 Eh
Thermal correction to Enthalpy 0.417707 Eh
Thermal correction to Gibbs Free Energy 0.345882 Eh
Sum of electronic and zero-point Energies -959.567982 Eh
Sum of electronic and thermal Energies -959.547382 Eh
Sum of electronic and thermal Enthalpies -959.546438 Eh
Sum of electronic and thermal Free Energies -959.618263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3692 -1.9821 -1.2828 4.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3095 -127.4137 -139.0221 -6.5745 -5.9853 2.8761

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