GENERAL INFO

Title: 000150420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 O 2
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: -940.579020925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0439 -3.4521 1.8932 4.0732

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1991 -126.8714 -135.0500 -12.4776 10.9933 -1.8481

JOB |

Energies

Energy Value Units
SCF Done: -940.579035832 Eh
Zero-point correction 0.354539 Eh
Thermal correction to Energy 0.374633 Eh
Thermal correction to Enthalpy 0.375578 Eh
Thermal correction to Gibbs Free Energy 0.304564 Eh
Sum of electronic and zero-point Energies -940.224496 Eh
Sum of electronic and thermal Energies -940.204402 Eh
Sum of electronic and thermal Enthalpies -940.203458 Eh
Sum of electronic and thermal Free Energies -940.274472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0519 -3.2588 2.2057 4.0733

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6548 -127.3940 -134.4693 -10.3194 11.5293 -2.6105

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