GENERAL INFO

Title: 000066869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39065
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: -687.592086643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6858 1.2502 -0.6483 2.1966

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8156 -83.9901 -99.9580 -10.8817 6.1643 1.4183

JOB |

Energies

Energy Value Units
SCF Done: -687.592081286 Eh
Zero-point correction 0.241706 Eh
Thermal correction to Energy 0.256629 Eh
Thermal correction to Enthalpy 0.257573 Eh
Thermal correction to Gibbs Free Energy 0.199321 Eh
Sum of electronic and zero-point Energies -687.350375 Eh
Sum of electronic and thermal Energies -687.335452 Eh
Sum of electronic and thermal Enthalpies -687.334508 Eh
Sum of electronic and thermal Free Energies -687.392760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6655 1.2678 0.6660 2.1966

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3001 -84.1599 -100.1430 10.5982 5.5615 -1.7177

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