GENERAL INFO

Title: 000299854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO4
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: -935.059124137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0313 -1.8119 2.2030 3.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2044 -104.9385 -105.7541 -10.4600 6.6305 -8.2998

JOB |

Energies

Energy Value Units
SCF Done: -935.059084441 Eh
Zero-point correction 0.271188 Eh
Thermal correction to Energy 0.290410 Eh
Thermal correction to Enthalpy 0.291354 Eh
Thermal correction to Gibbs Free Energy 0.221598 Eh
Sum of electronic and zero-point Energies -934.787896 Eh
Sum of electronic and thermal Energies -934.768674 Eh
Sum of electronic and thermal Enthalpies -934.767730 Eh
Sum of electronic and thermal Free Energies -934.837486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1385 -1.6653 2.2169 3.5016

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4116 -106.2005 -105.3232 -10.3824 7.4601 -7.7999

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