GENERAL INFO

Title: 000179347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -706.224729531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3810 0.5725 -0.0647 0.6907

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1603 -92.6588 -94.0947 -9.1758 22.1125 2.3665

JOB |

Energies

Energy Value Units
SCF Done: -706.224721017 Eh
Zero-point correction 0.202614 Eh
Thermal correction to Energy 0.218212 Eh
Thermal correction to Enthalpy 0.219156 Eh
Thermal correction to Gibbs Free Energy 0.158412 Eh
Sum of electronic and zero-point Energies -706.022108 Eh
Sum of electronic and thermal Energies -706.006509 Eh
Sum of electronic and thermal Enthalpies -706.005565 Eh
Sum of electronic and thermal Free Energies -706.066309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4293 0.2496 0.4803 0.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0377 -89.2491 -93.5230 -18.6382 -9.2882 -4.1896

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