GENERAL INFO

Title: 000179491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1090.82068268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0766 -1.4793 1.2733 3.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2214 -116.6147 -139.4452 -3.4366 3.2271 1.9908

JOB |

Energies

Energy Value Units
SCF Done: -1090.82065102 Eh
Zero-point correction 0.362160 Eh
Thermal correction to Energy 0.384395 Eh
Thermal correction to Enthalpy 0.385339 Eh
Thermal correction to Gibbs Free Energy 0.312301 Eh
Sum of electronic and zero-point Energies -1090.458491 Eh
Sum of electronic and thermal Energies -1090.436256 Eh
Sum of electronic and thermal Enthalpies -1090.435312 Eh
Sum of electronic and thermal Free Energies -1090.508350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1770 1.2175 1.3017 3.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1813 -117.1458 -139.7562 -3.9203 -3.0826 -1.5583

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