GENERAL INFO

Title: 000097035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -669.204647502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5899 -4.0824 -0.0019 4.3810

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1070 -88.4933 -98.3718 -0.6539 -0.0010 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -669.204648825 Eh
Zero-point correction 0.211420 Eh
Thermal correction to Energy 0.223354 Eh
Thermal correction to Enthalpy 0.224298 Eh
Thermal correction to Gibbs Free Energy 0.172918 Eh
Sum of electronic and zero-point Energies -668.993229 Eh
Sum of electronic and thermal Energies -668.981295 Eh
Sum of electronic and thermal Enthalpies -668.980351 Eh
Sum of electronic and thermal Free Energies -669.031731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5963 -4.0799 0.0019 4.3810

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0660 -88.4265 -98.3718 0.6959 -0.0012 0.0029

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