GENERAL INFO

Title: 000274514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO4
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: -936.184970045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5555 0.3441 1.1552 5.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4005 -119.7159 -114.6984 -8.4190 4.5410 2.2832

JOB |

Energies

Energy Value Units
SCF Done: -936.184976855 Eh
Zero-point correction 0.296231 Eh
Thermal correction to Energy 0.313561 Eh
Thermal correction to Enthalpy 0.314506 Eh
Thermal correction to Gibbs Free Energy 0.246024 Eh
Sum of electronic and zero-point Energies -935.888746 Eh
Sum of electronic and thermal Energies -935.871415 Eh
Sum of electronic and thermal Enthalpies -935.870471 Eh
Sum of electronic and thermal Free Energies -935.938953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5341 -0.2233 1.2823 5.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8940 -120.3222 -113.8465 -8.8970 0.1742 -0.3285

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