GENERAL INFO

Title: 000158686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 1 O 5
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: -1125.48346528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2444 -1.1762 -0.2817 4.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2170 -122.2135 -140.3862 -10.4669 1.2957 1.7393

JOB |

Energies

Energy Value Units
SCF Done: -1125.48351023 Eh
Zero-point correction 0.312958 Eh
Thermal correction to Energy 0.335173 Eh
Thermal correction to Enthalpy 0.336117 Eh
Thermal correction to Gibbs Free Energy 0.260059 Eh
Sum of electronic and zero-point Energies -1125.170552 Eh
Sum of electronic and thermal Energies -1125.148338 Eh
Sum of electronic and thermal Enthalpies -1125.147393 Eh
Sum of electronic and thermal Free Energies -1125.223451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0899 -1.6280 0.3213 4.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2968 -119.5126 -140.6167 11.7635 1.3757 -0.8666

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