GENERAL INFO

Title: 000178549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 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: -825.380455911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0409 -0.0201 -1.1394 1.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8049 -103.7987 -111.9902 1.0158 3.8381 -7.4310

JOB |

Energies

Energy Value Units
SCF Done: -825.380446554 Eh
Zero-point correction 0.325109 Eh
Thermal correction to Energy 0.345604 Eh
Thermal correction to Enthalpy 0.346548 Eh
Thermal correction to Gibbs Free Energy 0.270892 Eh
Sum of electronic and zero-point Energies -825.055337 Eh
Sum of electronic and thermal Energies -825.034843 Eh
Sum of electronic and thermal Enthalpies -825.033898 Eh
Sum of electronic and thermal Free Energies -825.109554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -0.1486 -1.1304 1.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6984 -106.1006 -109.9585 0.8786 2.2115 -8.6158

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