GENERAL INFO

Title: 000033073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -763.885490547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1898 1.4883 3.0579 4.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8421 -101.8999 -103.0143 -7.2112 -8.9093 0.6656

JOB |

Energies

Energy Value Units
SCF Done: -763.885483877 Eh
Zero-point correction 0.267916 Eh
Thermal correction to Energy 0.284083 Eh
Thermal correction to Enthalpy 0.285027 Eh
Thermal correction to Gibbs Free Energy 0.221045 Eh
Sum of electronic and zero-point Energies -763.617568 Eh
Sum of electronic and thermal Energies -763.601401 Eh
Sum of electronic and thermal Enthalpies -763.600457 Eh
Sum of electronic and thermal Free Energies -763.664439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0190 -3.4855 0.3754 4.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4925 -102.6509 -102.3683 -10.9511 -2.8772 0.1991

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