GENERAL INFO

Title: 000225534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO
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: -709.574677311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2179 -0.2476 -0.0128 0.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0913 -83.9989 -106.5615 1.4141 -2.9971 0.2613

JOB |

Energies

Energy Value Units
SCF Done: -709.574678829 Eh
Zero-point correction 0.259397 Eh
Thermal correction to Energy 0.274425 Eh
Thermal correction to Enthalpy 0.275369 Eh
Thermal correction to Gibbs Free Energy 0.214076 Eh
Sum of electronic and zero-point Energies -709.315282 Eh
Sum of electronic and thermal Energies -709.300254 Eh
Sum of electronic and thermal Enthalpies -709.299309 Eh
Sum of electronic and thermal Free Energies -709.360603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2178 -0.2475 -0.0174 0.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1280 -83.9996 -106.4970 1.4977 -3.0628 0.7949

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