GENERAL INFO

Title: 000041257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 O 3
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: -819.400951555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0073 1.1565 0.0005 8.0904

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0222 -90.4604 -106.2264 -15.1748 -0.0020 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -819.400964534 Eh
Zero-point correction 0.217600 Eh
Thermal correction to Energy 0.232112 Eh
Thermal correction to Enthalpy 0.233056 Eh
Thermal correction to Gibbs Free Energy 0.175713 Eh
Sum of electronic and zero-point Energies -819.183365 Eh
Sum of electronic and thermal Energies -819.168853 Eh
Sum of electronic and thermal Enthalpies -819.167909 Eh
Sum of electronic and thermal Free Energies -819.225251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0290 -0.9958 0.0005 8.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7134 -91.1745 -106.2264 -15.5722 0.0021 -0.0010

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