GENERAL INFO

Title: 000067274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41391
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: -974.111131590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5411 -6.0974 0.1964 6.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6096 -107.5117 -135.5348 7.9734 -1.3536 -2.0406

JOB |

Energies

Energy Value Units
SCF Done: -974.111153563 Eh
Zero-point correction 0.286308 Eh
Thermal correction to Energy 0.304780 Eh
Thermal correction to Enthalpy 0.305724 Eh
Thermal correction to Gibbs Free Energy 0.239064 Eh
Sum of electronic and zero-point Energies -973.824846 Eh
Sum of electronic and thermal Energies -973.806373 Eh
Sum of electronic and thermal Enthalpies -973.805429 Eh
Sum of electronic and thermal Free Energies -973.872090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3178 6.1163 -0.0031 6.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9947 -108.3812 -135.6744 -7.6534 -0.0092 0.0230

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