GENERAL INFO

Title: 000185244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 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: -1285.67314887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9232 1.2144 4.3557 4.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1757 -172.2024 -195.4867 -3.1212 4.4771 -1.9318

JOB |

Energies

Energy Value Units
SCF Done: -1285.67302677 Eh
Zero-point correction 0.467612 Eh
Thermal correction to Energy 0.492378 Eh
Thermal correction to Enthalpy 0.493322 Eh
Thermal correction to Gibbs Free Energy 0.410933 Eh
Sum of electronic and zero-point Energies -1285.205414 Eh
Sum of electronic and thermal Energies -1285.180649 Eh
Sum of electronic and thermal Enthalpies -1285.179705 Eh
Sum of electronic and thermal Free Energies -1285.262094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6357 -3.9003 2.3841 4.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0413 -185.2910 -178.7143 2.3041 -9.9602 10.0555

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