GENERAL INFO

Title: 000076368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 N 2 O 1
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: -1073.01070690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9615 -4.4238 -0.0934 5.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3501 -151.2653 -156.7402 -18.3601 -3.3337 0.8639

JOB |

Energies

Energy Value Units
SCF Done: -1073.01070981 Eh
Zero-point correction 0.393894 Eh
Thermal correction to Energy 0.415053 Eh
Thermal correction to Enthalpy 0.415997 Eh
Thermal correction to Gibbs Free Energy 0.343444 Eh
Sum of electronic and zero-point Energies -1072.616816 Eh
Sum of electronic and thermal Energies -1072.595657 Eh
Sum of electronic and thermal Enthalpies -1072.594713 Eh
Sum of electronic and thermal Free Energies -1072.667266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0151 4.3761 0.0275 5.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4019 -150.7400 -156.7430 19.5448 3.2430 0.8373

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