GENERAL INFO

Title: 000279909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175072
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: -898.191924100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0716 -0.4352 -1.4451 1.5110

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5645 -94.3534 -115.2116 -3.7181 -6.2995 1.8896

JOB |

Energies

Energy Value Units
SCF Done: -898.191938499 Eh
Zero-point correction 0.285455 Eh
Thermal correction to Energy 0.305119 Eh
Thermal correction to Enthalpy 0.306063 Eh
Thermal correction to Gibbs Free Energy 0.234153 Eh
Sum of electronic and zero-point Energies -897.906483 Eh
Sum of electronic and thermal Energies -897.886819 Eh
Sum of electronic and thermal Enthalpies -897.885875 Eh
Sum of electronic and thermal Free Energies -897.957786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0252 0.7600 -1.3056 1.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0253 -93.1522 -114.6956 -4.6167 5.3114 2.3003

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