GENERAL INFO

Title: 000209731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -687.899192901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5533 4.7000 -1.1456 6.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3881 -81.0141 -91.0982 -11.1311 1.2752 -3.1461

JOB |

Energies

Energy Value Units
SCF Done: -687.899171784 Eh
Zero-point correction 0.253472 Eh
Thermal correction to Energy 0.267414 Eh
Thermal correction to Enthalpy 0.268358 Eh
Thermal correction to Gibbs Free Energy 0.210335 Eh
Sum of electronic and zero-point Energies -687.645700 Eh
Sum of electronic and thermal Energies -687.631758 Eh
Sum of electronic and thermal Enthalpies -687.630814 Eh
Sum of electronic and thermal Free Energies -687.688837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1297 4.8611 -0.1644 6.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.6463 -80.5006 -92.0658 -10.5746 -1.3672 -0.5135

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