GENERAL INFO

Title: 000147335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -971.637587285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7634 3.8896 -0.0686 5.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5613 -129.4304 -134.9619 -4.4702 -2.1535 0.8709

JOB |

Energies

Energy Value Units
SCF Done: -971.637589187 Eh
Zero-point correction 0.241031 Eh
Thermal correction to Energy 0.257004 Eh
Thermal correction to Enthalpy 0.257948 Eh
Thermal correction to Gibbs Free Energy 0.197838 Eh
Sum of electronic and zero-point Energies -971.396558 Eh
Sum of electronic and thermal Energies -971.380585 Eh
Sum of electronic and thermal Enthalpies -971.379641 Eh
Sum of electronic and thermal Free Energies -971.439751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8376 -3.8169 -0.0312 5.4127

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4002 -129.1743 -134.9259 -4.6516 2.2395 -1.0332

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