GENERAL INFO

Title: 000088569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -957.573139766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8260 -0.8529 0.0754 2.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0750 -127.9710 -136.8136 -0.8423 1.4710 5.1192

JOB |

Energies

Energy Value Units
SCF Done: -957.573117558 Eh
Zero-point correction 0.352171 Eh
Thermal correction to Energy 0.371418 Eh
Thermal correction to Enthalpy 0.372362 Eh
Thermal correction to Gibbs Free Energy 0.302617 Eh
Sum of electronic and zero-point Energies -957.220946 Eh
Sum of electronic and thermal Energies -957.201699 Eh
Sum of electronic and thermal Enthalpies -957.200755 Eh
Sum of electronic and thermal Free Energies -957.270500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8052 0.9134 -0.1290 2.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7369 -126.9972 -137.8062 0.9686 -1.4499 3.9920

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