GENERAL INFO

Title: 000092535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 1 O 3
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: -1057.33027765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5168 -1.8186 3.3729 4.5846

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0260 -127.8831 -155.2558 -6.6866 4.2374 0.7019

JOB |

Energies

Energy Value Units
SCF Done: -1057.33017315 Eh
Zero-point correction 0.427014 Eh
Thermal correction to Energy 0.451396 Eh
Thermal correction to Enthalpy 0.452340 Eh
Thermal correction to Gibbs Free Energy 0.370466 Eh
Sum of electronic and zero-point Energies -1056.903159 Eh
Sum of electronic and thermal Energies -1056.878778 Eh
Sum of electronic and thermal Enthalpies -1056.877833 Eh
Sum of electronic and thermal Free Energies -1056.959707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5434 -3.0351 2.3106 4.5847

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1366 -132.3914 -150.3135 -7.2746 0.1534 10.6241

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