GENERAL INFO

Title: 000273822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO4
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: -897.023632116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5835 0.5368 1.8797 2.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1017 -94.0690 -108.8213 -4.1031 9.5567 1.2283

JOB |

Energies

Energy Value Units
SCF Done: -897.023623863 Eh
Zero-point correction 0.265380 Eh
Thermal correction to Energy 0.284089 Eh
Thermal correction to Enthalpy 0.285033 Eh
Thermal correction to Gibbs Free Energy 0.214999 Eh
Sum of electronic and zero-point Energies -896.758244 Eh
Sum of electronic and thermal Energies -896.739535 Eh
Sum of electronic and thermal Enthalpies -896.738590 Eh
Sum of electronic and thermal Free Energies -896.808625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1309 -0.9675 1.7915 2.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0557 -97.6981 -108.9375 -4.3084 -9.4519 -4.4532

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