GENERAL INFO

Title: 000289174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20N2O2
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: -1070.73727878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4523 -4.9749 -1.0964 6.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5735 -127.5876 -150.1241 19.4855 -3.2370 5.6396

JOB |

Energies

Energy Value Units
SCF Done: -1070.73720878 Eh
Zero-point correction 0.359505 Eh
Thermal correction to Energy 0.381390 Eh
Thermal correction to Enthalpy 0.382334 Eh
Thermal correction to Gibbs Free Energy 0.309044 Eh
Sum of electronic and zero-point Energies -1070.377704 Eh
Sum of electronic and thermal Energies -1070.355819 Eh
Sum of electronic and thermal Enthalpies -1070.354874 Eh
Sum of electronic and thermal Free Energies -1070.428165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7616 4.7388 1.1280 6.1545

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0488 -125.1319 -150.0848 -18.2159 3.6814 4.3856

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