GENERAL INFO

Title: 000144224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 O 1
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: -687.648165524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4916 -0.4641 -1.8212 2.3994

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8740 -87.1351 -97.1567 -11.4966 0.2483 -6.1588

JOB |

Energies

Energy Value Units
SCF Done: -687.648202704 Eh
Zero-point correction 0.245725 Eh
Thermal correction to Energy 0.258878 Eh
Thermal correction to Enthalpy 0.259822 Eh
Thermal correction to Gibbs Free Energy 0.206470 Eh
Sum of electronic and zero-point Energies -687.402478 Eh
Sum of electronic and thermal Energies -687.389324 Eh
Sum of electronic and thermal Enthalpies -687.388380 Eh
Sum of electronic and thermal Free Energies -687.441733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4459 -0.6091 1.8157 2.3997

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3208 -89.3844 -97.2349 11.0574 0.8872 5.9465

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