GENERAL INFO

Title: 000299455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188073
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: -1092.85630673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3079 1.5035 -0.2586 2.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5004 -137.1292 -157.9103 -0.9656 -2.2459 -0.2575

JOB |

Energies

Energy Value Units
SCF Done: -1092.85629235 Eh
Zero-point correction 0.378439 Eh
Thermal correction to Energy 0.401182 Eh
Thermal correction to Enthalpy 0.402126 Eh
Thermal correction to Gibbs Free Energy 0.325934 Eh
Sum of electronic and zero-point Energies -1092.477853 Eh
Sum of electronic and thermal Energies -1092.455111 Eh
Sum of electronic and thermal Enthalpies -1092.454166 Eh
Sum of electronic and thermal Free Energies -1092.530358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2619 1.5519 0.1904 2.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7959 -137.0694 -158.0508 0.6151 -0.5494 0.1471

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