GENERAL INFO

Title: 000297473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H31NO
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: -947.560071459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0805 3.4316 1.3433 3.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0892 -140.1579 -143.1002 -8.6894 -4.5848 1.2184

JOB |

Energies

Energy Value Units
SCF Done: -947.559873824 Eh
Zero-point correction 0.475418 Eh
Thermal correction to Energy 0.497425 Eh
Thermal correction to Enthalpy 0.498369 Eh
Thermal correction to Gibbs Free Energy 0.421400 Eh
Sum of electronic and zero-point Energies -947.084455 Eh
Sum of electronic and thermal Energies -947.062449 Eh
Sum of electronic and thermal Enthalpies -947.061504 Eh
Sum of electronic and thermal Free Energies -947.138474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0467 -3.6453 -0.5434 3.6859

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9367 -140.0966 -143.4357 9.9809 2.6406 0.5797

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