GENERAL INFO

Title: 000154910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 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: -709.609385234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7164 1.4689 0.0469 3.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2775 -85.2586 -109.8605 -12.4462 0.2946 0.0746

JOB |

Energies

Energy Value Units
SCF Done: -709.609376665 Eh
Zero-point correction 0.258686 Eh
Thermal correction to Energy 0.274431 Eh
Thermal correction to Enthalpy 0.275375 Eh
Thermal correction to Gibbs Free Energy 0.214408 Eh
Sum of electronic and zero-point Energies -709.350691 Eh
Sum of electronic and thermal Energies -709.334946 Eh
Sum of electronic and thermal Enthalpies -709.334002 Eh
Sum of electronic and thermal Free Energies -709.394968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6901 -1.5171 0.0031 3.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6130 -85.7742 -109.8622 -11.9499 0.0368 0.0045

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