GENERAL INFO

Title: 000201644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 O 4
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: -1184.27003918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0495 -3.2120 -1.1363 3.5651

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7011 -145.9535 -161.9423 7.5064 3.9916 -13.0455

JOB |

Energies

Energy Value Units
SCF Done: -1184.26995035 Eh
Zero-point correction 0.384449 Eh
Thermal correction to Energy 0.408542 Eh
Thermal correction to Enthalpy 0.409486 Eh
Thermal correction to Gibbs Free Energy 0.323695 Eh
Sum of electronic and zero-point Energies -1183.885501 Eh
Sum of electronic and thermal Energies -1183.861408 Eh
Sum of electronic and thermal Enthalpies -1183.860464 Eh
Sum of electronic and thermal Free Energies -1183.946255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5002 3.0015 1.8579 3.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4961 -145.6605 -165.8467 -1.8910 -4.1688 -9.8472

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