GENERAL INFO

Title: 000029400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22482
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: -957.543605739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9389 -2.1296 2.3389 4.3177

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1452 -132.7054 -142.9298 3.4524 -9.4559 2.8631

JOB |

Energies

Energy Value Units
SCF Done: -957.543591218 Eh
Zero-point correction 0.353991 Eh
Thermal correction to Energy 0.371548 Eh
Thermal correction to Enthalpy 0.372493 Eh
Thermal correction to Gibbs Free Energy 0.308714 Eh
Sum of electronic and zero-point Energies -957.189600 Eh
Sum of electronic and thermal Energies -957.172043 Eh
Sum of electronic and thermal Enthalpies -957.171099 Eh
Sum of electronic and thermal Free Energies -957.234877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9451 2.1873 2.2776 4.3181

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0656 -132.6398 -142.9008 3.6837 9.2833 -3.0943

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