GENERAL INFO

Title: 000056492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 O 5
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: -969.639788240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6402 1.6790 -0.3073 7.8285

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1587 -100.1460 -113.1577 -11.5043 5.7528 0.8715

JOB |

Energies

Energy Value Units
SCF Done: -969.639804967 Eh
Zero-point correction 0.224088 Eh
Thermal correction to Energy 0.241425 Eh
Thermal correction to Enthalpy 0.242370 Eh
Thermal correction to Gibbs Free Energy 0.178737 Eh
Sum of electronic and zero-point Energies -969.415717 Eh
Sum of electronic and thermal Energies -969.398379 Eh
Sum of electronic and thermal Enthalpies -969.397435 Eh
Sum of electronic and thermal Free Energies -969.461068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6187 1.7849 0.2382 7.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0318 -100.1739 -113.0601 11.6020 5.2092 -1.2560

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