GENERAL INFO

Title: 000213592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO3
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: -862.287758262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7227 -4.7087 1.3422 5.1905

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3131 -108.3150 -114.3695 10.4174 1.7248 2.8080

JOB |

Energies

Energy Value Units
SCF Done: -862.287720321 Eh
Zero-point correction 0.311157 Eh
Thermal correction to Energy 0.329823 Eh
Thermal correction to Enthalpy 0.330767 Eh
Thermal correction to Gibbs Free Energy 0.263088 Eh
Sum of electronic and zero-point Energies -861.976563 Eh
Sum of electronic and thermal Energies -861.957897 Eh
Sum of electronic and thermal Enthalpies -861.956953 Eh
Sum of electronic and thermal Free Energies -862.024633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3634 2.7847 -0.3820 5.1903

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3593 -116.8619 -113.2594 -0.2054 -6.5962 1.4788

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