GENERAL INFO

Title: 000134909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 2 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: -881.446869660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0282 -0.9688 0.1142 0.9759

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7522 -105.3919 -127.1159 -16.3443 4.2825 -1.6954

JOB |

Energies

Energy Value Units
SCF Done: -881.446880154 Eh
Zero-point correction 0.338703 Eh
Thermal correction to Energy 0.357996 Eh
Thermal correction to Enthalpy 0.358940 Eh
Thermal correction to Gibbs Free Energy 0.288108 Eh
Sum of electronic and zero-point Energies -881.108177 Eh
Sum of electronic and thermal Energies -881.088884 Eh
Sum of electronic and thermal Enthalpies -881.087940 Eh
Sum of electronic and thermal Free Energies -881.158772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0461 -0.9663 0.1283 0.9759

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1561 -105.9963 -127.0457 -16.6452 4.5577 -1.9578

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