GENERAL INFO

Title: 000046784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1020.64360376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.5429 1.9960 3.3840 22.8827

Quadrupole moment

XX YY ZZ XY XZ YZ
17.2027 -130.8530 -127.6826 9.2348 10.6671 2.9270

JOB |

Energies

Energy Value Units
SCF Done: -1020.64360945 Eh
Zero-point correction 0.445474 Eh
Thermal correction to Energy 0.470009 Eh
Thermal correction to Enthalpy 0.470953 Eh
Thermal correction to Gibbs Free Energy 0.387375 Eh
Sum of electronic and zero-point Energies -1020.198136 Eh
Sum of electronic and thermal Energies -1020.173600 Eh
Sum of electronic and thermal Enthalpies -1020.172656 Eh
Sum of electronic and thermal Free Energies -1020.256235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.3546 -5.9470 0.1424 20.2481

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.0913 -122.4136 -132.4823 21.6758 -1.0387 0.7396

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