GENERAL INFO

Title: 000011324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 O 1
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: -631.069083380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1188 0.5639 -0.2082 0.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9866 -76.5390 -86.2086 1.4486 4.4319 -3.8638

JOB |

Energies

Energy Value Units
SCF Done: -631.069107743 Eh
Zero-point correction 0.202984 Eh
Thermal correction to Energy 0.215306 Eh
Thermal correction to Enthalpy 0.216250 Eh
Thermal correction to Gibbs Free Energy 0.163610 Eh
Sum of electronic and zero-point Energies -630.866124 Eh
Sum of electronic and thermal Energies -630.853802 Eh
Sum of electronic and thermal Enthalpies -630.852858 Eh
Sum of electronic and thermal Free Energies -630.905498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0921 -0.6047 0.0218 0.6121

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4090 -75.1334 -88.1325 0.1325 -3.9144 0.0554

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