GENERAL INFO

Title: 000155486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -898.225572561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8652 1.2548 0.9791 4.1801

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2761 -118.9414 -116.7256 -16.6194 10.4368 -9.3532

JOB |

Energies

Energy Value Units
SCF Done: -898.225532756 Eh
Zero-point correction 0.288829 Eh
Thermal correction to Energy 0.307129 Eh
Thermal correction to Enthalpy 0.308073 Eh
Thermal correction to Gibbs Free Energy 0.241889 Eh
Sum of electronic and zero-point Energies -897.936704 Eh
Sum of electronic and thermal Energies -897.918404 Eh
Sum of electronic and thermal Enthalpies -897.917460 Eh
Sum of electronic and thermal Free Energies -897.983644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8166 -1.7007 0.1234 4.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4232 -127.0419 -110.9978 6.9374 -17.2742 -1.5589

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