GENERAL INFO

Title: 000288123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO4
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: -1090.84207728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4913 3.7873 1.2998 4.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3939 -125.3573 -136.7136 -4.1247 14.6234 3.2640

JOB |

Energies

Energy Value Units
SCF Done: -1090.84207076 Eh
Zero-point correction 0.363014 Eh
Thermal correction to Energy 0.384710 Eh
Thermal correction to Enthalpy 0.385655 Eh
Thermal correction to Gibbs Free Energy 0.313553 Eh
Sum of electronic and zero-point Energies -1090.479057 Eh
Sum of electronic and thermal Energies -1090.457360 Eh
Sum of electronic and thermal Enthalpies -1090.456416 Eh
Sum of electronic and thermal Free Energies -1090.528518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6995 -3.7492 -1.1458 4.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6236 -126.3942 -136.1091 3.7584 -14.8228 3.4121

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