GENERAL INFO

Title: 000107641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 1 O 3
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: -975.323573795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1706 4.9717 1.8013 5.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8445 -129.7831 -127.2838 0.4402 0.9957 -0.3292

JOB |

Energies

Energy Value Units
SCF Done: -975.323596319 Eh
Zero-point correction 0.308199 Eh
Thermal correction to Energy 0.327592 Eh
Thermal correction to Enthalpy 0.328536 Eh
Thermal correction to Gibbs Free Energy 0.258377 Eh
Sum of electronic and zero-point Energies -975.015397 Eh
Sum of electronic and thermal Energies -974.996004 Eh
Sum of electronic and thermal Enthalpies -974.995060 Eh
Sum of electronic and thermal Free Energies -975.065220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2116 -5.1428 -1.1574 5.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9456 -129.6450 -127.1811 -1.5076 -0.9186 0.1731

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