GENERAL INFO

Title: 000223221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO
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: -824.978454644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0715 2.3475 -0.3607 3.8827

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2111 -100.1408 -123.9096 4.4306 -1.9467 0.5789

JOB |

Energies

Energy Value Units
SCF Done: -824.978471288 Eh
Zero-point correction 0.300111 Eh
Thermal correction to Energy 0.317075 Eh
Thermal correction to Enthalpy 0.318019 Eh
Thermal correction to Gibbs Free Energy 0.253093 Eh
Sum of electronic and zero-point Energies -824.678361 Eh
Sum of electronic and thermal Energies -824.661396 Eh
Sum of electronic and thermal Enthalpies -824.660452 Eh
Sum of electronic and thermal Free Energies -824.725378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1273 2.2662 -0.4001 3.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8543 -100.4563 -123.9583 4.4747 -1.9792 0.0461

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