GENERAL INFO

Title: 000033790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -860.927817303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1183 1.5802 -0.1476 3.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9207 -117.8236 -120.5622 -10.8513 -0.1965 -0.0335

JOB |

Energies

Energy Value Units
SCF Done: -860.927884997 Eh
Zero-point correction 0.276502 Eh
Thermal correction to Energy 0.293232 Eh
Thermal correction to Enthalpy 0.294176 Eh
Thermal correction to Gibbs Free Energy 0.232340 Eh
Sum of electronic and zero-point Energies -860.651383 Eh
Sum of electronic and thermal Energies -860.634653 Eh
Sum of electronic and thermal Enthalpies -860.633709 Eh
Sum of electronic and thermal Free Energies -860.695545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2013 -1.4116 -0.0105 3.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0394 -116.7160 -120.5355 12.6227 -1.0682 -0.4552

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