GENERAL INFO

Title: 000259312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO3
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: -976.509215530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9137 0.0810 2.1374 2.3259

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9805 -108.3536 -137.8240 -4.9137 -11.4887 -1.8464

JOB |

Energies

Energy Value Units
SCF Done: -976.509244382 Eh
Zero-point correction 0.331141 Eh
Thermal correction to Energy 0.350387 Eh
Thermal correction to Enthalpy 0.351331 Eh
Thermal correction to Gibbs Free Energy 0.280373 Eh
Sum of electronic and zero-point Energies -976.178103 Eh
Sum of electronic and thermal Energies -976.158857 Eh
Sum of electronic and thermal Enthalpies -976.157913 Eh
Sum of electronic and thermal Free Energies -976.228871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8951 0.0607 -2.1458 2.3258

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4569 -108.5495 -137.9173 4.9479 11.0653 -0.5514

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