GENERAL INFO

Title: 000178668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104445
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: -974.051932358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4396 0.9602 -1.1711 1.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0930 -107.3786 -138.7462 -19.1610 6.3764 11.7092

JOB |

Energies

Energy Value Units
SCF Done: -974.051942639 Eh
Zero-point correction 0.286492 Eh
Thermal correction to Energy 0.304703 Eh
Thermal correction to Enthalpy 0.305647 Eh
Thermal correction to Gibbs Free Energy 0.241009 Eh
Sum of electronic and zero-point Energies -973.765450 Eh
Sum of electronic and thermal Energies -973.747240 Eh
Sum of electronic and thermal Enthalpies -973.746296 Eh
Sum of electronic and thermal Free Energies -973.810934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4255 -0.9538 -1.1815 1.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2785 -107.7848 -138.9809 -18.6519 -6.4247 -11.3294

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