GENERAL INFO

Title: 000004983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -765.040635531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2079 3.3670 0.7155 4.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6285 -100.5216 -104.9515 -0.1742 -0.0174 4.2726

JOB |

Energies

Energy Value Units
SCF Done: -765.040534898 Eh
Zero-point correction 0.287132 Eh
Thermal correction to Energy 0.304159 Eh
Thermal correction to Enthalpy 0.305103 Eh
Thermal correction to Gibbs Free Energy 0.244117 Eh
Sum of electronic and zero-point Energies -764.753402 Eh
Sum of electronic and thermal Energies -764.736376 Eh
Sum of electronic and thermal Enthalpies -764.735432 Eh
Sum of electronic and thermal Free Energies -764.796418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1991 3.2581 1.1266 4.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3234 -101.6250 -103.8423 0.3600 0.0218 4.7113

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