GENERAL INFO

Title: 000257427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO3
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: -975.226006911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9322 -6.2523 -2.4708 6.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5446 -129.7489 -120.5446 -2.7120 3.0524 6.4354

JOB |

Energies

Energy Value Units
SCF Done: -975.225966618 Eh
Zero-point correction 0.305294 Eh
Thermal correction to Energy 0.325413 Eh
Thermal correction to Enthalpy 0.326357 Eh
Thermal correction to Gibbs Free Energy 0.255573 Eh
Sum of electronic and zero-point Energies -974.920672 Eh
Sum of electronic and thermal Energies -974.900554 Eh
Sum of electronic and thermal Enthalpies -974.899610 Eh
Sum of electronic and thermal Free Energies -974.970394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8625 6.6054 1.2976 6.7866

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0129 -127.4461 -123.5864 1.0298 -1.5525 7.4433

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