GENERAL INFO

Title: 000075243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 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: -780.140282681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1166 1.1331 -1.6594 2.9184

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3789 -103.5658 -95.4043 23.7511 -3.4400 -0.8495

JOB |

Energies

Energy Value Units
SCF Done: -780.140269232 Eh
Zero-point correction 0.188973 Eh
Thermal correction to Energy 0.202591 Eh
Thermal correction to Enthalpy 0.203535 Eh
Thermal correction to Gibbs Free Energy 0.146973 Eh
Sum of electronic and zero-point Energies -779.951297 Eh
Sum of electronic and thermal Energies -779.937679 Eh
Sum of electronic and thermal Enthalpies -779.936734 Eh
Sum of electronic and thermal Free Energies -779.993296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9821 1.1170 1.8281 2.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5593 -105.0537 -96.3685 -23.2126 -4.7831 -1.1393

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