GENERAL INFO

Title: 000214410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2O
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: -958.749785312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2132 2.0451 0.2759 2.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1463 -130.5495 -136.1772 -1.8408 -5.5911 -7.0839

JOB |

Energies

Energy Value Units
SCF Done: -958.749781315 Eh
Zero-point correction 0.370758 Eh
Thermal correction to Energy 0.391640 Eh
Thermal correction to Enthalpy 0.392584 Eh
Thermal correction to Gibbs Free Energy 0.317395 Eh
Sum of electronic and zero-point Energies -958.379024 Eh
Sum of electronic and thermal Energies -958.358141 Eh
Sum of electronic and thermal Enthalpies -958.357197 Eh
Sum of electronic and thermal Free Energies -958.432387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3971 1.8732 -0.7984 2.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0447 -127.1223 -139.6724 -1.3676 -4.4605 4.9433

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