GENERAL INFO

Title: 000271845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NO3
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: -895.569625176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5418 -2.6614 2.0987 3.4324

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1889 -121.9316 -116.0414 -0.1898 3.1539 1.1132

JOB |

Energies

Energy Value Units
SCF Done: -895.569581182 Eh
Zero-point correction 0.228554 Eh
Thermal correction to Energy 0.244516 Eh
Thermal correction to Enthalpy 0.245460 Eh
Thermal correction to Gibbs Free Energy 0.182949 Eh
Sum of electronic and zero-point Energies -895.341027 Eh
Sum of electronic and thermal Energies -895.325065 Eh
Sum of electronic and thermal Enthalpies -895.324121 Eh
Sum of electronic and thermal Free Energies -895.386632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5522 -2.1310 2.6333 3.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2301 -120.9456 -116.7177 0.5210 3.3311 2.1180

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