GENERAL INFO

Title: 000012942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 N 2 O 3
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: -1107.90358213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2307 -0.2047 -1.7043 1.7319

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0633 -135.8766 -149.9257 1.9114 -4.3301 -13.5182

JOB |

Energies

Energy Value Units
SCF Done: -1107.90359050 Eh
Zero-point correction 0.356563 Eh
Thermal correction to Energy 0.379570 Eh
Thermal correction to Enthalpy 0.380514 Eh
Thermal correction to Gibbs Free Energy 0.299626 Eh
Sum of electronic and zero-point Energies -1107.547028 Eh
Sum of electronic and thermal Energies -1107.524021 Eh
Sum of electronic and thermal Enthalpies -1107.523076 Eh
Sum of electronic and thermal Free Energies -1107.603965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2144 0.1957 -1.7078 1.7323

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3535 -135.8341 -150.9614 2.1457 6.0582 12.2251

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