GENERAL INFO

Title: 000026745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 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: -1208.39443358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3224 -0.5292 3.0122 6.1386

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5138 -160.1805 -151.5462 -4.9533 11.7319 -1.0218

JOB |

Energies

Energy Value Units
SCF Done: -1208.39442939 Eh
Zero-point correction 0.429965 Eh
Thermal correction to Energy 0.456468 Eh
Thermal correction to Enthalpy 0.457413 Eh
Thermal correction to Gibbs Free Energy 0.370762 Eh
Sum of electronic and zero-point Energies -1207.964465 Eh
Sum of electronic and thermal Energies -1207.937961 Eh
Sum of electronic and thermal Enthalpies -1207.937017 Eh
Sum of electronic and thermal Free Energies -1208.023667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4723 -0.1231 -2.7800 6.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2351 -161.2632 -152.9025 4.5620 10.6486 0.2350

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