GENERAL INFO

Title: 000232158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO6
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: -1049.71895947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8324 3.7539 -1.0639 4.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3557 -105.2336 -128.9800 4.0319 -3.3481 3.4327

JOB |

Energies

Energy Value Units
SCF Done: -1049.71891012 Eh
Zero-point correction 0.314560 Eh
Thermal correction to Energy 0.338812 Eh
Thermal correction to Enthalpy 0.339757 Eh
Thermal correction to Gibbs Free Energy 0.256679 Eh
Sum of electronic and zero-point Energies -1049.404350 Eh
Sum of electronic and thermal Energies -1049.380098 Eh
Sum of electronic and thermal Enthalpies -1049.379154 Eh
Sum of electronic and thermal Free Energies -1049.462232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1990 -3.5165 -1.1736 4.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2423 -105.5009 -129.4925 3.4240 2.4769 -2.9289

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