GENERAL INFO

Title: 000134095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 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: -1109.02723540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6767 3.0083 0.1263 4.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6029 -161.0988 -151.7965 7.0721 -1.8444 -9.8574

JOB |

Energies

Energy Value Units
SCF Done: -1109.02728940 Eh
Zero-point correction 0.382010 Eh
Thermal correction to Energy 0.404093 Eh
Thermal correction to Enthalpy 0.405037 Eh
Thermal correction to Gibbs Free Energy 0.329437 Eh
Sum of electronic and zero-point Energies -1108.645280 Eh
Sum of electronic and thermal Energies -1108.623197 Eh
Sum of electronic and thermal Enthalpies -1108.622253 Eh
Sum of electronic and thermal Free Energies -1108.697852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9581 -2.3952 -1.3193 4.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9189 -168.0931 -146.2395 -1.9606 4.2590 0.1925

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