GENERAL INFO

Title: 000058591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -784.761653829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7873 4.4847 -0.1339 5.8714

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6148 -109.3536 -100.6382 -4.1614 2.0691 -2.7996

JOB |

Energies

Energy Value Units
SCF Done: -784.761690095 Eh
Zero-point correction 0.262273 Eh
Thermal correction to Energy 0.278785 Eh
Thermal correction to Enthalpy 0.279729 Eh
Thermal correction to Gibbs Free Energy 0.216329 Eh
Sum of electronic and zero-point Energies -784.499417 Eh
Sum of electronic and thermal Energies -784.482905 Eh
Sum of electronic and thermal Enthalpies -784.481961 Eh
Sum of electronic and thermal Free Energies -784.545361 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3020 -4.8427 0.3418 5.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7524 -106.9809 -101.5846 -5.0222 -1.1136 4.6314

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