GENERAL INFO

Title: 000067267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 3
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: -859.910988660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3029 -5.5161 -0.5711 5.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6526 -101.0052 -116.2654 -1.6398 -0.8063 -0.4275

JOB |

Energies

Energy Value Units
SCF Done: -859.910990380 Eh
Zero-point correction 0.267754 Eh
Thermal correction to Energy 0.285249 Eh
Thermal correction to Enthalpy 0.286193 Eh
Thermal correction to Gibbs Free Energy 0.221183 Eh
Sum of electronic and zero-point Energies -859.643236 Eh
Sum of electronic and thermal Energies -859.625742 Eh
Sum of electronic and thermal Enthalpies -859.624798 Eh
Sum of electronic and thermal Free Energies -859.689807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3420 5.5346 -0.1240 5.6964

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7710 -100.9929 -116.1456 -1.2113 -0.5109 2.0488

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