GENERAL INFO

Title: 000177294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105112
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: -1090.82822060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8182 1.9650 -0.3035 2.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0228 -123.7999 -138.1135 6.5565 -2.4459 -3.8586

JOB |

Energies

Energy Value Units
SCF Done: -1090.82821125 Eh
Zero-point correction 0.361530 Eh
Thermal correction to Energy 0.383697 Eh
Thermal correction to Enthalpy 0.384641 Eh
Thermal correction to Gibbs Free Energy 0.310983 Eh
Sum of electronic and zero-point Energies -1090.466681 Eh
Sum of electronic and thermal Energies -1090.444514 Eh
Sum of electronic and thermal Enthalpies -1090.443570 Eh
Sum of electronic and thermal Free Energies -1090.517228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8410 -1.9578 -0.1967 2.6946

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2927 -123.3145 -138.5409 6.5421 2.0579 2.9786

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