GENERAL INFO

Title: 000126649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65334
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: -1090.74892057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7913 4.9545 -2.3098 7.2690

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3563 -126.1556 -138.1607 6.2936 -2.3840 -3.9711

JOB |

Energies

Energy Value Units
SCF Done: -1090.74884281 Eh
Zero-point correction 0.362732 Eh
Thermal correction to Energy 0.383164 Eh
Thermal correction to Enthalpy 0.384108 Eh
Thermal correction to Gibbs Free Energy 0.314515 Eh
Sum of electronic and zero-point Energies -1090.386111 Eh
Sum of electronic and thermal Energies -1090.365679 Eh
Sum of electronic and thermal Enthalpies -1090.364735 Eh
Sum of electronic and thermal Free Energies -1090.434328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6087 -6.2256 1.0301 7.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0692 -129.7191 -139.2094 -11.1726 0.9153 -0.9978

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