GENERAL INFO

Title: 000049875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 3
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: -977.642669238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6737 -0.2508 2.1013 4.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7911 -121.0836 -124.1180 -5.6501 -1.5707 2.4150

JOB |

Energies

Energy Value Units
SCF Done: -977.642611370 Eh
Zero-point correction 0.350129 Eh
Thermal correction to Energy 0.371573 Eh
Thermal correction to Enthalpy 0.372518 Eh
Thermal correction to Gibbs Free Energy 0.296529 Eh
Sum of electronic and zero-point Energies -977.292482 Eh
Sum of electronic and thermal Energies -977.271038 Eh
Sum of electronic and thermal Enthalpies -977.270094 Eh
Sum of electronic and thermal Free Energies -977.346083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6729 2.0599 -0.4879 4.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2621 -122.3883 -127.2974 6.0473 1.5981 -1.3625

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