GENERAL INFO

Title: 000114718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 1 O 4
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: -936.275151613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6198 0.4068 -0.1439 1.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7515 -113.6300 -120.6991 -3.1193 -2.4235 -3.1163

JOB |

Energies

Energy Value Units
SCF Done: -936.275156749 Eh
Zero-point correction 0.297725 Eh
Thermal correction to Energy 0.314910 Eh
Thermal correction to Enthalpy 0.315854 Eh
Thermal correction to Gibbs Free Energy 0.251100 Eh
Sum of electronic and zero-point Energies -935.977432 Eh
Sum of electronic and thermal Energies -935.960247 Eh
Sum of electronic and thermal Enthalpies -935.959302 Eh
Sum of electronic and thermal Free Energies -936.024056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5980 -0.4197 0.2841 1.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5500 -115.6146 -118.3803 4.8576 1.1496 -4.5716

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