GENERAL INFO

Title: 000081552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 1 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: -1126.57024904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7822 -3.6684 3.3422 5.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5607 -137.4614 -150.6628 14.5037 -3.4023 -9.7058

JOB |

Energies

Energy Value Units
SCF Done: -1126.57025547 Eh
Zero-point correction 0.322692 Eh
Thermal correction to Energy 0.344778 Eh
Thermal correction to Enthalpy 0.345723 Eh
Thermal correction to Gibbs Free Energy 0.270212 Eh
Sum of electronic and zero-point Energies -1126.247564 Eh
Sum of electronic and thermal Energies -1126.225477 Eh
Sum of electronic and thermal Enthalpies -1126.224533 Eh
Sum of electronic and thermal Free Energies -1126.300044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9113 3.9798 -2.8824 5.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5981 -135.7819 -152.8455 -15.1110 -0.2254 -7.2534

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