GENERAL INFO

Title: 000184422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1050.46255312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2661 -8.1986 3.2011 8.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3064 -137.4662 -134.0965 -5.5867 -1.8596 8.2660

JOB |

Energies

Energy Value Units
SCF Done: -1050.46250015 Eh
Zero-point correction 0.311302 Eh
Thermal correction to Energy 0.332351 Eh
Thermal correction to Enthalpy 0.333295 Eh
Thermal correction to Gibbs Free Energy 0.258015 Eh
Sum of electronic and zero-point Energies -1050.151198 Eh
Sum of electronic and thermal Energies -1050.130149 Eh
Sum of electronic and thermal Enthalpies -1050.129205 Eh
Sum of electronic and thermal Free Energies -1050.204485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6199 8.5868 2.2259 8.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2994 -140.1928 -132.6807 -3.0074 2.0662 -7.5603

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