GENERAL INFO

Title: 000100779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -916.396552524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9475 -0.4529 -0.3108 2.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3036 -112.6822 -123.6001 -2.5199 1.9294 -8.2050

JOB |

Energies

Energy Value Units
SCF Done: -916.396504506 Eh
Zero-point correction 0.309097 Eh
Thermal correction to Energy 0.326944 Eh
Thermal correction to Enthalpy 0.327888 Eh
Thermal correction to Gibbs Free Energy 0.259294 Eh
Sum of electronic and zero-point Energies -916.087407 Eh
Sum of electronic and thermal Energies -916.069560 Eh
Sum of electronic and thermal Enthalpies -916.068616 Eh
Sum of electronic and thermal Free Energies -916.137210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9625 0.3542 -0.2958 2.9983

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1993 -127.1314 -109.2167 -1.3837 -3.1602 4.0124

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