GENERAL INFO

Title: 000118676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -824.408777270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8237 -0.4619 -0.3262 2.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2042 -91.9182 -100.4654 16.8686 -7.7203 -2.7839

JOB |

Energies

Energy Value Units
SCF Done: -824.408770782 Eh
Zero-point correction 0.303751 Eh
Thermal correction to Energy 0.320821 Eh
Thermal correction to Enthalpy 0.321766 Eh
Thermal correction to Gibbs Free Energy 0.257620 Eh
Sum of electronic and zero-point Energies -824.105019 Eh
Sum of electronic and thermal Energies -824.087949 Eh
Sum of electronic and thermal Enthalpies -824.087005 Eh
Sum of electronic and thermal Free Energies -824.151151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9883 0.2702 -1.0800 3.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9708 -95.3605 -100.8626 13.6661 0.6582 -1.1322

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