GENERAL INFO

Title: 000184513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 N 1 O 4
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: -970.676995600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8156 4.5888 0.5307 6.6730

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2300 -111.9604 -126.5909 -5.1676 0.6824 1.6383

JOB |

Energies

Energy Value Units
SCF Done: -970.676992449 Eh
Zero-point correction 0.235187 Eh
Thermal correction to Energy 0.251135 Eh
Thermal correction to Enthalpy 0.252079 Eh
Thermal correction to Gibbs Free Energy 0.192524 Eh
Sum of electronic and zero-point Energies -970.441805 Eh
Sum of electronic and thermal Energies -970.425858 Eh
Sum of electronic and thermal Enthalpies -970.424913 Eh
Sum of electronic and thermal Free Energies -970.484468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8361 4.5827 0.3738 6.6730

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4129 -111.1625 -126.6704 -4.3364 0.8137 1.4108

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