GENERAL INFO

Title: 000240958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21NO2
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: -1092.79850401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6438 -1.2479 1.6372 2.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1544 -138.0779 -144.1830 6.7287 8.0647 -8.9180

JOB |

Energies

Energy Value Units
SCF Done: -1092.79849962 Eh
Zero-point correction 0.377209 Eh
Thermal correction to Energy 0.399406 Eh
Thermal correction to Enthalpy 0.400350 Eh
Thermal correction to Gibbs Free Energy 0.325397 Eh
Sum of electronic and zero-point Energies -1092.421290 Eh
Sum of electronic and thermal Energies -1092.399094 Eh
Sum of electronic and thermal Enthalpies -1092.398150 Eh
Sum of electronic and thermal Free Energies -1092.473103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4101 -1.5898 -1.3976 2.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5800 -134.3716 -148.7465 -4.9056 8.1950 6.6154

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