GENERAL INFO

Title: 000164612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -1052.75283585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9633 1.7377 3.0871 3.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2356 -124.9991 -130.1875 -14.9864 -1.9751 3.1214

JOB |

Energies

Energy Value Units
SCF Done: -1052.75283266 Eh
Zero-point correction 0.353988 Eh
Thermal correction to Energy 0.377146 Eh
Thermal correction to Enthalpy 0.378090 Eh
Thermal correction to Gibbs Free Energy 0.302125 Eh
Sum of electronic and zero-point Energies -1052.398844 Eh
Sum of electronic and thermal Energies -1052.375687 Eh
Sum of electronic and thermal Enthalpies -1052.374743 Eh
Sum of electronic and thermal Free Energies -1052.450707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9113 1.6745 3.1373 3.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6889 -125.8193 -130.3038 -14.9165 -2.5361 3.3010

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