GENERAL INFO

Title: 000150653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 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: -839.126708558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4271 2.2275 0.6896 4.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1878 -103.6701 -111.1845 -14.1264 -16.2261 7.8151

JOB |

Energies

Energy Value Units
SCF Done: -839.126705775 Eh
Zero-point correction 0.274537 Eh
Thermal correction to Energy 0.291425 Eh
Thermal correction to Enthalpy 0.292369 Eh
Thermal correction to Gibbs Free Energy 0.227697 Eh
Sum of electronic and zero-point Energies -838.852169 Eh
Sum of electronic and thermal Energies -838.835281 Eh
Sum of electronic and thermal Enthalpies -838.834336 Eh
Sum of electronic and thermal Free Energies -838.899008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4836 2.0476 -0.9240 4.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7126 -98.2628 -115.5994 -21.2165 -3.1823 -2.7619

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