GENERAL INFO

Title: 000201875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121555
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: -841.252063994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6976 -1.6260 2.2044 2.8266

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6514 -109.0572 -118.9169 -8.0985 2.6703 8.3516

JOB |

Energies

Energy Value Units
SCF Done: -841.252008021 Eh
Zero-point correction 0.301728 Eh
Thermal correction to Energy 0.320226 Eh
Thermal correction to Enthalpy 0.321170 Eh
Thermal correction to Gibbs Free Energy 0.253072 Eh
Sum of electronic and zero-point Energies -840.950280 Eh
Sum of electronic and thermal Energies -840.931782 Eh
Sum of electronic and thermal Enthalpies -840.930838 Eh
Sum of electronic and thermal Free Energies -840.998936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8624 -2.0561 1.7363 2.8259

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0827 -113.8675 -114.8078 -8.7413 3.3814 8.3881

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