GENERAL INFO

Title: 000027124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 2 O 2
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: -1031.50396034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9275 1.8547 -0.8786 7.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1994 -122.1658 -142.3337 21.5350 -0.5577 -1.4104

JOB |

Energies

Energy Value Units
SCF Done: -1031.50396255 Eh
Zero-point correction 0.329514 Eh
Thermal correction to Energy 0.351127 Eh
Thermal correction to Enthalpy 0.352071 Eh
Thermal correction to Gibbs Free Energy 0.276977 Eh
Sum of electronic and zero-point Energies -1031.174449 Eh
Sum of electronic and thermal Energies -1031.152836 Eh
Sum of electronic and thermal Enthalpies -1031.151892 Eh
Sum of electronic and thermal Free Energies -1031.226985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9799 1.7357 -0.6884 7.2253

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7398 -123.3025 -142.5718 20.8685 1.8724 0.2482

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