GENERAL INFO

Title: 000280020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO2
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: -902.497210028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1480 -2.3645 -0.7198 2.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4845 -131.5580 -116.9131 0.0945 -5.4112 4.1392

JOB |

Energies

Energy Value Units
SCF Done: -902.497274543 Eh
Zero-point correction 0.349987 Eh
Thermal correction to Energy 0.368799 Eh
Thermal correction to Enthalpy 0.369743 Eh
Thermal correction to Gibbs Free Energy 0.301014 Eh
Sum of electronic and zero-point Energies -902.147287 Eh
Sum of electronic and thermal Energies -902.128475 Eh
Sum of electronic and thermal Enthalpies -902.127531 Eh
Sum of electronic and thermal Free Energies -902.196261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4480 -2.0162 -1.1242 2.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8690 -131.9316 -117.9772 1.6559 -6.1226 -0.0886

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