GENERAL INFO

Title: 000284921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19NO4
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: -1165.83535583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7848 -3.8194 0.9454 6.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9028 -145.1237 -158.8574 -2.1377 3.3221 9.3008

JOB |

Energies

Energy Value Units
SCF Done: -1165.83518994 Eh
Zero-point correction 0.353761 Eh
Thermal correction to Energy 0.375841 Eh
Thermal correction to Enthalpy 0.376785 Eh
Thermal correction to Gibbs Free Energy 0.300335 Eh
Sum of electronic and zero-point Energies -1165.481429 Eh
Sum of electronic and thermal Energies -1165.459349 Eh
Sum of electronic and thermal Enthalpies -1165.458405 Eh
Sum of electronic and thermal Free Energies -1165.534855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1735 4.5306 -0.6609 6.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5915 -154.9529 -149.4142 1.4722 -0.0151 -11.5631

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