GENERAL INFO

Title: 000132911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 1 O 4
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: -1209.82675494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0999 -1.1984 0.7618 1.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9633 -169.5427 -160.8202 8.4101 -9.3505 -1.7904

JOB |

Energies

Energy Value Units
SCF Done: -1209.82674676 Eh
Zero-point correction 0.464156 Eh
Thermal correction to Energy 0.493457 Eh
Thermal correction to Enthalpy 0.494402 Eh
Thermal correction to Gibbs Free Energy 0.402155 Eh
Sum of electronic and zero-point Energies -1209.362591 Eh
Sum of electronic and thermal Energies -1209.333289 Eh
Sum of electronic and thermal Enthalpies -1209.332345 Eh
Sum of electronic and thermal Free Energies -1209.424592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0552 -1.1630 -0.8736 1.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3436 -170.2859 -160.4539 -5.8761 -10.2152 0.5200

Report data Creative Commons License
This HTML file Creative Commons License