GENERAL INFO

Title: 000146299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -1051.57600502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5751 2.7998 2.7259 4.2131

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2597 -115.9253 -137.9584 18.6441 8.0174 -2.1525

JOB |

Energies

Energy Value Units
SCF Done: -1051.57611256 Eh
Zero-point correction 0.334103 Eh
Thermal correction to Energy 0.354520 Eh
Thermal correction to Enthalpy 0.355464 Eh
Thermal correction to Gibbs Free Energy 0.286085 Eh
Sum of electronic and zero-point Energies -1051.242010 Eh
Sum of electronic and thermal Energies -1051.221593 Eh
Sum of electronic and thermal Enthalpies -1051.220649 Eh
Sum of electronic and thermal Free Energies -1051.290027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3847 -3.1798 2.3910 4.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7636 -118.8544 -137.3666 19.0588 -5.7459 4.8144

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