GENERAL INFO

Title: 000056499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -978.776862899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0544 -0.7227 2.2636 3.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1518 -120.1532 -129.4200 -8.1372 13.6926 -3.5869

JOB |

Energies

Energy Value Units
SCF Done: -978.776730979 Eh
Zero-point correction 0.370701 Eh
Thermal correction to Energy 0.391798 Eh
Thermal correction to Enthalpy 0.392743 Eh
Thermal correction to Gibbs Free Energy 0.319249 Eh
Sum of electronic and zero-point Energies -978.406030 Eh
Sum of electronic and thermal Energies -978.384933 Eh
Sum of electronic and thermal Enthalpies -978.383988 Eh
Sum of electronic and thermal Free Energies -978.457482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0339 -0.7857 -2.2616 3.1415

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0644 -121.2755 -129.0065 8.2331 14.4239 3.0135

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