GENERAL INFO

Title: 000274396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169917
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: -896.938984661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8073 -0.3729 -0.6717 5.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3241 -112.0099 -110.1152 7.4641 5.9202 -2.0018

JOB |

Energies

Energy Value Units
SCF Done: -896.939024164 Eh
Zero-point correction 0.268083 Eh
Thermal correction to Energy 0.284068 Eh
Thermal correction to Enthalpy 0.285012 Eh
Thermal correction to Gibbs Free Energy 0.222254 Eh
Sum of electronic and zero-point Energies -896.670941 Eh
Sum of electronic and thermal Energies -896.654956 Eh
Sum of electronic and thermal Enthalpies -896.654012 Eh
Sum of electronic and thermal Free Energies -896.716770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7989 -0.7897 -0.2418 5.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2875 -112.8265 -109.2079 9.1542 -1.8261 1.2675

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