GENERAL INFO

Title: 000039393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26382
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: -975.304640187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1040 -0.8713 0.4581 0.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9252 -129.0392 -113.4243 27.6112 3.5375 -0.4087

JOB |

Energies

Energy Value Units
SCF Done: -975.304650293 Eh
Zero-point correction 0.308984 Eh
Thermal correction to Energy 0.327175 Eh
Thermal correction to Enthalpy 0.328119 Eh
Thermal correction to Gibbs Free Energy 0.258839 Eh
Sum of electronic and zero-point Energies -974.995667 Eh
Sum of electronic and thermal Energies -974.977476 Eh
Sum of electronic and thermal Enthalpies -974.976531 Eh
Sum of electronic and thermal Free Energies -975.045811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5872 0.2020 -0.7716 0.9904

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0629 -128.6130 -135.4827 -12.6915 8.3780 19.8656

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