GENERAL INFO

Title: 000201927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -841.257760946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7304 -2.2701 -1.4146 2.7727

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2342 -112.9792 -113.7903 -8.5013 -0.8331 -8.4022

JOB |

Energies

Energy Value Units
SCF Done: -841.257692565 Eh
Zero-point correction 0.300889 Eh
Thermal correction to Energy 0.319440 Eh
Thermal correction to Enthalpy 0.320384 Eh
Thermal correction to Gibbs Free Energy 0.251827 Eh
Sum of electronic and zero-point Energies -840.956804 Eh
Sum of electronic and thermal Energies -840.938253 Eh
Sum of electronic and thermal Enthalpies -840.937309 Eh
Sum of electronic and thermal Free Energies -841.005865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5132 -2.3749 1.3354 2.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9912 -115.8581 -113.5875 6.5350 -1.1550 7.9799

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