GENERAL INFO

Title: 000041060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1012.35822127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5916 -3.6370 -2.5363 4.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0067 -136.0481 -127.2439 -20.2067 -14.9831 6.0363

JOB |

Energies

Energy Value Units
SCF Done: -1012.35818357 Eh
Zero-point correction 0.304265 Eh
Thermal correction to Energy 0.324450 Eh
Thermal correction to Enthalpy 0.325394 Eh
Thermal correction to Gibbs Free Energy 0.252590 Eh
Sum of electronic and zero-point Energies -1012.053919 Eh
Sum of electronic and thermal Energies -1012.033734 Eh
Sum of electronic and thermal Enthalpies -1012.032790 Eh
Sum of electronic and thermal Free Energies -1012.105593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5455 -4.1099 -1.7068 4.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3120 -134.4271 -129.3888 -22.0910 -10.6167 7.8050

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