GENERAL INFO

Title: 000118752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90279
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: -1090.82714675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7143 2.3569 -2.1336 4.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7069 -145.9402 -130.9894 5.9143 -6.9805 1.1923

JOB |

Energies

Energy Value Units
SCF Done: -1090.82714960 Eh
Zero-point correction 0.360927 Eh
Thermal correction to Energy 0.384154 Eh
Thermal correction to Enthalpy 0.385098 Eh
Thermal correction to Gibbs Free Energy 0.307263 Eh
Sum of electronic and zero-point Energies -1090.466222 Eh
Sum of electronic and thermal Energies -1090.442996 Eh
Sum of electronic and thermal Enthalpies -1090.442051 Eh
Sum of electronic and thermal Free Energies -1090.519887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6594 -3.1009 0.8881 4.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9846 -144.8328 -132.9669 -7.9061 4.9134 -4.3451

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