GENERAL INFO

Title: 000025900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 33 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1099.95748191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2662 -1.1469 -1.6454 2.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3601 -156.7058 -149.0136 -11.0788 -8.4221 -0.5567

JOB |

Energies

Energy Value Units
SCF Done: -1099.95748644 Eh
Zero-point correction 0.507115 Eh
Thermal correction to Energy 0.535276 Eh
Thermal correction to Enthalpy 0.536220 Eh
Thermal correction to Gibbs Free Energy 0.448256 Eh
Sum of electronic and zero-point Energies -1099.450371 Eh
Sum of electronic and thermal Energies -1099.422211 Eh
Sum of electronic and thermal Enthalpies -1099.421267 Eh
Sum of electronic and thermal Free Energies -1099.509231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5170 -0.9826 -1.6911 2.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9471 -147.0888 -151.3719 -10.1709 -8.6406 1.4807

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