GENERAL INFO

Title: 000071426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -903.680148421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3503 4.1102 -1.1603 4.8749

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9871 -127.4858 -124.9820 -4.8908 0.7230 1.7527

JOB |

Energies

Energy Value Units
SCF Done: -903.680265414 Eh
Zero-point correction 0.371262 Eh
Thermal correction to Energy 0.390490 Eh
Thermal correction to Enthalpy 0.391435 Eh
Thermal correction to Gibbs Free Energy 0.325594 Eh
Sum of electronic and zero-point Energies -903.309003 Eh
Sum of electronic and thermal Energies -903.289775 Eh
Sum of electronic and thermal Enthalpies -903.288831 Eh
Sum of electronic and thermal Free Energies -903.354672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4447 3.9535 -1.4693 4.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6697 -127.6358 -125.3683 -4.6328 1.0045 2.1360

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