GENERAL INFO

Title: 000282055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO4
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: -1051.64008003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9849 2.0977 2.7207 3.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1517 -127.6499 -133.9073 -7.2995 -3.3638 -6.1627

JOB |

Energies

Energy Value Units
SCF Done: -1051.63997185 Eh
Zero-point correction 0.333473 Eh
Thermal correction to Energy 0.355313 Eh
Thermal correction to Enthalpy 0.356257 Eh
Thermal correction to Gibbs Free Energy 0.277322 Eh
Sum of electronic and zero-point Energies -1051.306499 Eh
Sum of electronic and thermal Energies -1051.284659 Eh
Sum of electronic and thermal Enthalpies -1051.283715 Eh
Sum of electronic and thermal Free Energies -1051.362650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5431 -1.8046 3.0362 3.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3951 -128.5790 -136.1644 -4.9154 3.3654 5.8724

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