GENERAL INFO

Title: 000027860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 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: -974.116253471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2531 -1.6550 1.0475 1.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6761 -126.7753 -130.0067 6.4708 -1.8127 -1.0801

JOB |

Energies

Energy Value Units
SCF Done: -974.116247408 Eh
Zero-point correction 0.284572 Eh
Thermal correction to Energy 0.303737 Eh
Thermal correction to Enthalpy 0.304681 Eh
Thermal correction to Gibbs Free Energy 0.234251 Eh
Sum of electronic and zero-point Energies -973.831676 Eh
Sum of electronic and thermal Energies -973.812511 Eh
Sum of electronic and thermal Enthalpies -973.811566 Eh
Sum of electronic and thermal Free Energies -973.881996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2306 1.6491 1.0617 1.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7265 -126.6413 -129.9103 6.5781 2.6013 1.2779

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