GENERAL INFO

Title: 000103650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83576
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: -915.198433584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7609 -3.1565 0.9429 4.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2056 -119.0200 -118.3360 -3.4346 1.2519 -0.2888

JOB |

Energies

Energy Value Units
SCF Done: -915.198381094 Eh
Zero-point correction 0.287091 Eh
Thermal correction to Energy 0.304070 Eh
Thermal correction to Enthalpy 0.305015 Eh
Thermal correction to Gibbs Free Energy 0.242720 Eh
Sum of electronic and zero-point Energies -914.911290 Eh
Sum of electronic and thermal Energies -914.894311 Eh
Sum of electronic and thermal Enthalpies -914.893367 Eh
Sum of electronic and thermal Free Energies -914.955661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7355 -3.1979 -0.8748 4.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4814 -119.3891 -118.2429 3.5035 1.3186 0.4197

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