GENERAL INFO

Title: 000229390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO
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: -748.901522858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2046 -0.3005 -4.0038 4.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7951 -98.4976 -114.3692 1.6022 -0.9400 -6.6589

JOB |

Energies

Energy Value Units
SCF Done: -748.901546976 Eh
Zero-point correction 0.291159 Eh
Thermal correction to Energy 0.306031 Eh
Thermal correction to Enthalpy 0.306975 Eh
Thermal correction to Gibbs Free Energy 0.248243 Eh
Sum of electronic and zero-point Energies -748.610388 Eh
Sum of electronic and thermal Energies -748.595516 Eh
Sum of electronic and thermal Enthalpies -748.594572 Eh
Sum of electronic and thermal Free Energies -748.653304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4529 1.4325 -3.6614 4.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9555 -96.3236 -116.9577 1.1609 1.6501 2.1850

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