GENERAL INFO

Title: 000066715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 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: -1088.50233941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2000 -7.1076 0.7107 7.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3250 -131.3536 -146.7907 4.2777 -1.4875 -1.5981

JOB |

Energies

Energy Value Units
SCF Done: -1088.50234156 Eh
Zero-point correction 0.317672 Eh
Thermal correction to Energy 0.338653 Eh
Thermal correction to Enthalpy 0.339598 Eh
Thermal correction to Gibbs Free Energy 0.266322 Eh
Sum of electronic and zero-point Energies -1088.184669 Eh
Sum of electronic and thermal Energies -1088.163688 Eh
Sum of electronic and thermal Enthalpies -1088.162744 Eh
Sum of electronic and thermal Free Energies -1088.236020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2809 7.1061 -0.0018 7.8270

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8500 -131.0509 -146.9773 -3.3948 -0.1001 0.1202

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