GENERAL INFO

Title: 000121727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92371
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: -1223.23949445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2797 -1.8975 -1.7001 5.8622

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3029 -162.0827 -156.2509 16.5129 18.2669 1.7245

JOB |

Energies

Energy Value Units
SCF Done: -1223.23947903 Eh
Zero-point correction 0.396773 Eh
Thermal correction to Energy 0.421969 Eh
Thermal correction to Enthalpy 0.422913 Eh
Thermal correction to Gibbs Free Energy 0.337017 Eh
Sum of electronic and zero-point Energies -1222.842706 Eh
Sum of electronic and thermal Energies -1222.817510 Eh
Sum of electronic and thermal Enthalpies -1222.816566 Eh
Sum of electronic and thermal Free Energies -1222.902462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2378 -1.9571 1.7610 5.8622

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1286 -161.7221 -155.4957 -16.7097 19.3524 -2.2539

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