GENERAL INFO

Title: 000030430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -783.587032164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5435 -2.8861 -0.1823 2.9425

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9883 -101.5777 -108.8886 -3.2245 1.1509 5.7579

JOB |

Energies

Energy Value Units
SCF Done: -783.587036451 Eh
Zero-point correction 0.242816 Eh
Thermal correction to Energy 0.257199 Eh
Thermal correction to Enthalpy 0.258144 Eh
Thermal correction to Gibbs Free Energy 0.201449 Eh
Sum of electronic and zero-point Energies -783.344220 Eh
Sum of electronic and thermal Energies -783.329837 Eh
Sum of electronic and thermal Enthalpies -783.328893 Eh
Sum of electronic and thermal Free Energies -783.385587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5509 2.8884 0.1100 2.9425

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9847 -101.5383 -109.1797 3.2108 -1.1135 5.5004

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