GENERAL INFO

Title: 000203338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 O 1
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: -828.563625148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0143 0.1901 1.1235 1.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7679 -118.3243 -113.3396 4.2152 -1.9449 0.5626

JOB |

Energies

Energy Value Units
SCF Done: -828.563600435 Eh
Zero-point correction 0.362945 Eh
Thermal correction to Energy 0.384184 Eh
Thermal correction to Enthalpy 0.385128 Eh
Thermal correction to Gibbs Free Energy 0.311133 Eh
Sum of electronic and zero-point Energies -828.200655 Eh
Sum of electronic and thermal Energies -828.179417 Eh
Sum of electronic and thermal Enthalpies -828.178473 Eh
Sum of electronic and thermal Free Energies -828.252467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -0.1883 -1.1235 1.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2937 -118.7947 -113.3301 -3.5326 1.8875 0.7207

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