GENERAL INFO

Title: 000028918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22739
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: -915.230898197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0311 -5.4014 0.6952 6.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5856 -118.5137 -123.4503 -6.2455 -9.8359 2.9595

JOB |

Energies

Energy Value Units
SCF Done: -915.230881081 Eh
Zero-point correction 0.286491 Eh
Thermal correction to Energy 0.303978 Eh
Thermal correction to Enthalpy 0.304922 Eh
Thermal correction to Gibbs Free Energy 0.240855 Eh
Sum of electronic and zero-point Energies -914.944390 Eh
Sum of electronic and thermal Energies -914.926903 Eh
Sum of electronic and thermal Enthalpies -914.925959 Eh
Sum of electronic and thermal Free Energies -914.990027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9771 -2.8707 4.6742 6.7754

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1077 -119.8440 -125.4485 -9.4246 -0.1311 -2.1270

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