GENERAL INFO

Title: 000014134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 O 2
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: -762.772822694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6653 0.8458 3.8277 4.7403

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1292 -89.6093 -104.3105 -14.4203 7.8893 -1.4037

JOB |

Energies

Energy Value Units
SCF Done: -762.772798240 Eh
Zero-point correction 0.245251 Eh
Thermal correction to Energy 0.261751 Eh
Thermal correction to Enthalpy 0.262695 Eh
Thermal correction to Gibbs Free Energy 0.200243 Eh
Sum of electronic and zero-point Energies -762.527547 Eh
Sum of electronic and thermal Energies -762.511047 Eh
Sum of electronic and thermal Enthalpies -762.510103 Eh
Sum of electronic and thermal Free Energies -762.572555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2707 1.1121 4.0100 4.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1577 -90.9486 -106.4018 -13.4924 6.3590 -0.9334

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