GENERAL INFO

Title: 000003437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -857.522633870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1514 2.1489 -2.4803 3.2852

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6537 -103.8536 -106.5773 -1.3840 13.3192 0.8253

JOB |

Energies

Energy Value Units
SCF Done: -857.522635692 Eh
Zero-point correction 0.223547 Eh
Thermal correction to Energy 0.238836 Eh
Thermal correction to Enthalpy 0.239780 Eh
Thermal correction to Gibbs Free Energy 0.178267 Eh
Sum of electronic and zero-point Energies -857.299088 Eh
Sum of electronic and thermal Energies -857.283800 Eh
Sum of electronic and thermal Enthalpies -857.282855 Eh
Sum of electronic and thermal Free Energies -857.344369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0348 3.0218 1.2884 3.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2624 -107.6308 -103.5255 -13.3835 1.7637 -0.5184

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