GENERAL INFO

Title: 000001999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499
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: -839.123083675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4389 7.0648 2.0626 9.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8201 -103.0113 -101.6738 -18.3029 2.9273 -3.3264

JOB |

Energies

Energy Value Units
SCF Done: -839.123100486 Eh
Zero-point correction 0.270200 Eh
Thermal correction to Energy 0.288972 Eh
Thermal correction to Enthalpy 0.289916 Eh
Thermal correction to Gibbs Free Energy 0.219130 Eh
Sum of electronic and zero-point Energies -838.852900 Eh
Sum of electronic and thermal Energies -838.834129 Eh
Sum of electronic and thermal Enthalpies -838.833185 Eh
Sum of electronic and thermal Free Energies -838.903971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0810 8.0472 -1.5267 9.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2238 -107.6410 -101.5096 19.0083 3.3796 5.1762

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