GENERAL INFO

Title: 000183520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -976.444414484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3200 -0.4473 0.2097 3.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3272 -111.0604 -126.9417 3.3961 2.5603 -0.5655

JOB |

Energies

Energy Value Units
SCF Done: -976.444452474 Eh
Zero-point correction 0.331718 Eh
Thermal correction to Energy 0.351004 Eh
Thermal correction to Enthalpy 0.351948 Eh
Thermal correction to Gibbs Free Energy 0.285216 Eh
Sum of electronic and zero-point Energies -976.112734 Eh
Sum of electronic and thermal Energies -976.093449 Eh
Sum of electronic and thermal Enthalpies -976.092504 Eh
Sum of electronic and thermal Free Energies -976.159236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0064 1.4820 0.1658 3.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4197 -111.4341 -126.9090 -4.2749 -2.5874 -0.5979

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