GENERAL INFO

Title: 000168033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -783.549495203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1985 -0.8779 3.5017 3.8039

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4476 -90.0599 -110.2469 3.7053 12.9701 2.0186

JOB |

Energies

Energy Value Units
SCF Done: -783.549476298 Eh
Zero-point correction 0.239629 Eh
Thermal correction to Energy 0.255194 Eh
Thermal correction to Enthalpy 0.256138 Eh
Thermal correction to Gibbs Free Energy 0.196452 Eh
Sum of electronic and zero-point Energies -783.309847 Eh
Sum of electronic and thermal Energies -783.294282 Eh
Sum of electronic and thermal Enthalpies -783.293338 Eh
Sum of electronic and thermal Free Energies -783.353025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4608 0.5441 3.4701 3.8041

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1048 -90.4590 -108.7630 5.1070 -13.1271 0.1562

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