GENERAL INFO

Title: 000200058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -728.045409499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4532 3.5442 -0.3695 4.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8919 -104.0085 -96.0977 -7.6314 1.7657 -3.3123

JOB |

Energies

Energy Value Units
SCF Done: -728.045318095 Eh
Zero-point correction 0.294130 Eh
Thermal correction to Energy 0.309504 Eh
Thermal correction to Enthalpy 0.310448 Eh
Thermal correction to Gibbs Free Energy 0.249363 Eh
Sum of electronic and zero-point Energies -727.751188 Eh
Sum of electronic and thermal Energies -727.735814 Eh
Sum of electronic and thermal Enthalpies -727.734870 Eh
Sum of electronic and thermal Free Energies -727.795955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4971 3.4270 0.8591 4.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8752 -104.9772 -95.3176 7.3318 2.7824 2.0433

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