GENERAL INFO

Title: 000028916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -935.070562185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7326 1.4253 0.5229 3.1260

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3600 -125.5918 -115.2849 1.2792 -9.0844 -2.9580

JOB |

Energies

Energy Value Units
SCF Done: -935.070574446 Eh
Zero-point correction 0.274684 Eh
Thermal correction to Energy 0.291494 Eh
Thermal correction to Enthalpy 0.292439 Eh
Thermal correction to Gibbs Free Energy 0.227919 Eh
Sum of electronic and zero-point Energies -934.795890 Eh
Sum of electronic and thermal Energies -934.779080 Eh
Sum of electronic and thermal Enthalpies -934.778136 Eh
Sum of electronic and thermal Free Energies -934.842655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6893 1.5590 0.3345 3.1265

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3159 -126.3464 -114.9960 -0.6638 -9.6012 -1.3364

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