GENERAL INFO

Title: 000215632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127309
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: -958.745984648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9220 -0.2241 3.3376 4.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4287 -127.2545 -149.5379 -6.5336 -12.8025 -4.0892

JOB |

Energies

Energy Value Units
SCF Done: -958.746061669 Eh
Zero-point correction 0.371402 Eh
Thermal correction to Energy 0.392464 Eh
Thermal correction to Enthalpy 0.393409 Eh
Thermal correction to Gibbs Free Energy 0.320797 Eh
Sum of electronic and zero-point Energies -958.374659 Eh
Sum of electronic and thermal Energies -958.353597 Eh
Sum of electronic and thermal Enthalpies -958.352653 Eh
Sum of electronic and thermal Free Energies -958.425265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8509 1.8073 -2.8875 4.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7222 -129.7983 -148.5829 -1.8646 13.3114 7.5858

Report data Creative Commons License
This HTML file Creative Commons License