GENERAL INFO

Title: 000045223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -901.314103235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3519 3.4247 -1.2280 4.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0421 -117.4073 -127.5295 -4.8314 4.0570 -2.1789

JOB |

Energies

Energy Value Units
SCF Done: -901.314069811 Eh
Zero-point correction 0.324449 Eh
Thermal correction to Energy 0.343774 Eh
Thermal correction to Enthalpy 0.344719 Eh
Thermal correction to Gibbs Free Energy 0.274782 Eh
Sum of electronic and zero-point Energies -900.989621 Eh
Sum of electronic and thermal Energies -900.970295 Eh
Sum of electronic and thermal Enthalpies -900.969351 Eh
Sum of electronic and thermal Free Energies -901.039288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2571 3.5367 -1.0797 4.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5296 -117.5557 -128.2302 -4.4721 3.1087 -0.9034

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