GENERAL INFO

Title: 000178556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 O 2
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: -706.276170583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0423 3.7604 1.8108 4.1739

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4603 -74.9968 -100.8141 -2.7124 1.2272 6.0638

JOB |

Energies

Energy Value Units
SCF Done: -706.276217571 Eh
Zero-point correction 0.208074 Eh
Thermal correction to Energy 0.221300 Eh
Thermal correction to Enthalpy 0.222244 Eh
Thermal correction to Gibbs Free Energy 0.168189 Eh
Sum of electronic and zero-point Energies -706.068144 Eh
Sum of electronic and thermal Energies -706.054918 Eh
Sum of electronic and thermal Enthalpies -706.053973 Eh
Sum of electronic and thermal Free Energies -706.108028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2276 3.7587 -1.7997 4.1736

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8297 -75.2336 -100.8431 2.5882 1.6751 -5.7408

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