GENERAL INFO

Title: 000276584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO4
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: -898.226898488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1331 0.0027 -0.1307 4.1352

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9215 -93.8469 -116.7280 0.2857 -2.6481 -1.2229

JOB |

Energies

Energy Value Units
SCF Done: -898.226904422 Eh
Zero-point correction 0.288102 Eh
Thermal correction to Energy 0.306809 Eh
Thermal correction to Enthalpy 0.307753 Eh
Thermal correction to Gibbs Free Energy 0.240240 Eh
Sum of electronic and zero-point Energies -897.938803 Eh
Sum of electronic and thermal Energies -897.920095 Eh
Sum of electronic and thermal Enthalpies -897.919151 Eh
Sum of electronic and thermal Free Energies -897.986664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1074 -0.4777 0.0047 4.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8106 -93.9583 -116.5356 0.7564 -3.0307 1.7379

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