GENERAL INFO

Title: 000258837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO2
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: -1016.69896758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1359 1.2111 1.6700 2.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1495 -122.8224 -148.3951 -1.1196 2.7547 -8.3374

JOB |

Energies

Energy Value Units
SCF Done: -1016.69895367 Eh
Zero-point correction 0.367400 Eh
Thermal correction to Energy 0.388312 Eh
Thermal correction to Enthalpy 0.389256 Eh
Thermal correction to Gibbs Free Energy 0.315013 Eh
Sum of electronic and zero-point Energies -1016.331554 Eh
Sum of electronic and thermal Energies -1016.310642 Eh
Sum of electronic and thermal Enthalpies -1016.309698 Eh
Sum of electronic and thermal Free Energies -1016.383941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0797 -1.1642 -1.7395 2.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6794 -122.3572 -148.8172 1.4417 -2.9806 -7.2276

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