GENERAL INFO

Title: 000143888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -670.334723273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1543 1.4159 2.1618 2.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3584 -82.9862 -99.2803 0.5245 -2.1878 -1.3704

JOB |

Energies

Energy Value Units
SCF Done: -670.334721235 Eh
Zero-point correction 0.230084 Eh
Thermal correction to Energy 0.244215 Eh
Thermal correction to Enthalpy 0.245159 Eh
Thermal correction to Gibbs Free Energy 0.187620 Eh
Sum of electronic and zero-point Energies -670.104637 Eh
Sum of electronic and thermal Energies -670.090506 Eh
Sum of electronic and thermal Enthalpies -670.089562 Eh
Sum of electronic and thermal Free Energies -670.147102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1574 -1.4705 2.1234 2.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2710 -82.9098 -99.4246 0.6094 2.2389 1.7444

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