GENERAL INFO

Title: 000195998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 2 O 1
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: -842.194506947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3113 -1.6191 2.1390 2.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3782 -111.6801 -114.4951 9.0715 -0.1427 -7.8842

JOB |

Energies

Energy Value Units
SCF Done: -842.194513026 Eh
Zero-point correction 0.313210 Eh
Thermal correction to Energy 0.329206 Eh
Thermal correction to Enthalpy 0.330150 Eh
Thermal correction to Gibbs Free Energy 0.270673 Eh
Sum of electronic and zero-point Energies -841.881304 Eh
Sum of electronic and thermal Energies -841.865307 Eh
Sum of electronic and thermal Enthalpies -841.864363 Eh
Sum of electronic and thermal Free Energies -841.923840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1062 -1.6669 -2.1228 2.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6611 -109.4820 -114.6187 -8.5648 0.9445 7.6263

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