GENERAL INFO

Title: 000202191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 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: -915.246060768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2903 -5.6913 -0.5665 5.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0034 -109.8269 -121.1019 -15.5455 -2.6236 1.3291

JOB |

Energies

Energy Value Units
SCF Done: -915.246033571 Eh
Zero-point correction 0.284637 Eh
Thermal correction to Energy 0.303580 Eh
Thermal correction to Enthalpy 0.304524 Eh
Thermal correction to Gibbs Free Energy 0.233512 Eh
Sum of electronic and zero-point Energies -914.961396 Eh
Sum of electronic and thermal Energies -914.942453 Eh
Sum of electronic and thermal Enthalpies -914.941509 Eh
Sum of electronic and thermal Free Energies -915.012522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9558 5.6438 -0.1703 5.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4486 -113.2046 -121.2762 14.8350 -0.1773 -1.4336

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