GENERAL INFO

Title: 000200891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 O 3
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: -824.192428303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1892 -0.0387 0.5697 0.6015

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8878 -109.5497 -108.3784 4.1607 0.7986 -0.8614

JOB |

Energies

Energy Value Units
SCF Done: -824.192418858 Eh
Zero-point correction 0.308959 Eh
Thermal correction to Energy 0.325750 Eh
Thermal correction to Enthalpy 0.326694 Eh
Thermal correction to Gibbs Free Energy 0.261636 Eh
Sum of electronic and zero-point Energies -823.883460 Eh
Sum of electronic and thermal Energies -823.866669 Eh
Sum of electronic and thermal Enthalpies -823.865725 Eh
Sum of electronic and thermal Free Energies -823.930783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1803 -0.1301 0.5592 0.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7323 -110.1276 -107.9271 3.2456 0.7039 0.4063

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