GENERAL INFO

Title: 000049744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1053.78813415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1412 8.7614 -1.0935 8.8305

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4363 -148.4796 -142.5018 -2.5091 1.7175 2.1374

JOB |

Energies

Energy Value Units
SCF Done: -1053.78807568 Eh
Zero-point correction 0.362628 Eh
Thermal correction to Energy 0.384487 Eh
Thermal correction to Enthalpy 0.385431 Eh
Thermal correction to Gibbs Free Energy 0.310589 Eh
Sum of electronic and zero-point Energies -1053.425448 Eh
Sum of electronic and thermal Energies -1053.403589 Eh
Sum of electronic and thermal Enthalpies -1053.402644 Eh
Sum of electronic and thermal Free Energies -1053.477487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2476 -8.7074 0.7770 8.8306

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4312 -150.6924 -142.3467 -1.4366 -1.1362 1.9424

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