GENERAL INFO

Title: 000155729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 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: -839.976882840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9918 2.2320 -2.2340 3.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1059 -130.0689 -104.2191 14.2318 1.7203 7.8093

JOB |

Energies

Energy Value Units
SCF Done: -839.976915773 Eh
Zero-point correction 0.277516 Eh
Thermal correction to Energy 0.294932 Eh
Thermal correction to Enthalpy 0.295876 Eh
Thermal correction to Gibbs Free Energy 0.229839 Eh
Sum of electronic and zero-point Energies -839.699399 Eh
Sum of electronic and thermal Energies -839.681984 Eh
Sum of electronic and thermal Enthalpies -839.681039 Eh
Sum of electronic and thermal Free Energies -839.747076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7279 0.5392 3.2655 3.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1666 -112.5730 -119.9675 -13.9283 -8.9662 -13.4620

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