GENERAL INFO

Title: 000237717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144298
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: -1049.67725161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3242 -2.4007 -2.0014 3.1423

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5073 -120.8825 -129.1480 -14.3865 -10.7772 -1.9202

JOB |

Energies

Energy Value Units
SCF Done: -1049.67728542 Eh
Zero-point correction 0.317935 Eh
Thermal correction to Energy 0.340434 Eh
Thermal correction to Enthalpy 0.341378 Eh
Thermal correction to Gibbs Free Energy 0.264668 Eh
Sum of electronic and zero-point Energies -1049.359351 Eh
Sum of electronic and thermal Energies -1049.336851 Eh
Sum of electronic and thermal Enthalpies -1049.335907 Eh
Sum of electronic and thermal Free Energies -1049.412618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4474 2.2113 -2.1868 3.1420

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1699 -121.6141 -129.6182 -12.0788 11.1633 1.7830

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