GENERAL INFO

Title: 000065220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1261.71077871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3346 3.5965 1.0354 3.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0497 -104.1319 -156.4259 5.5154 1.3336 -2.9683

JOB |

Energies

Energy Value Units
SCF Done: -1261.71075997 Eh
Zero-point correction 0.415238 Eh
Thermal correction to Energy 0.442011 Eh
Thermal correction to Enthalpy 0.442955 Eh
Thermal correction to Gibbs Free Energy 0.357283 Eh
Sum of electronic and zero-point Energies -1261.295522 Eh
Sum of electronic and thermal Energies -1261.268749 Eh
Sum of electronic and thermal Enthalpies -1261.267805 Eh
Sum of electronic and thermal Free Energies -1261.353477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0421 -3.3067 -1.1670 3.5068

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4532 -105.3237 -156.2092 0.1350 -0.0816 -4.0094

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