GENERAL INFO

Title: 000187741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1223.22052833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3015 0.2093 0.9429 1.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3296 -157.3444 -151.7074 0.2000 -8.5434 3.1788

JOB |

Energies

Energy Value Units
SCF Done: -1223.22053566 Eh
Zero-point correction 0.401563 Eh
Thermal correction to Energy 0.423667 Eh
Thermal correction to Enthalpy 0.424612 Eh
Thermal correction to Gibbs Free Energy 0.352743 Eh
Sum of electronic and zero-point Energies -1222.818973 Eh
Sum of electronic and thermal Energies -1222.796868 Eh
Sum of electronic and thermal Enthalpies -1222.795924 Eh
Sum of electronic and thermal Free Energies -1222.867793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2883 0.1512 0.9577 1.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9653 -157.6591 -151.6985 0.5632 -8.4539 3.1984

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