GENERAL INFO

Title: 000282727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177708
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: -897.028588424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0572 0.2061 -1.9593 3.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8179 -108.9028 -104.2970 1.8244 7.0002 5.3482

JOB |

Energies

Energy Value Units
SCF Done: -897.028628080 Eh
Zero-point correction 0.269211 Eh
Thermal correction to Energy 0.285383 Eh
Thermal correction to Enthalpy 0.286327 Eh
Thermal correction to Gibbs Free Energy 0.223247 Eh
Sum of electronic and zero-point Energies -896.759417 Eh
Sum of electronic and thermal Energies -896.743245 Eh
Sum of electronic and thermal Enthalpies -896.742301 Eh
Sum of electronic and thermal Free Energies -896.805381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0754 0.3829 1.9030 3.6368

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8704 -104.9423 -108.7933 -5.2898 -6.1122 5.0935

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