GENERAL INFO

Title: 000020593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 2
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: -941.727206704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1376 -1.2660 0.4825 1.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8291 -125.4109 -122.8979 -1.9298 2.9452 4.7011

JOB |

Energies

Energy Value Units
SCF Done: -941.727228442 Eh
Zero-point correction 0.375424 Eh
Thermal correction to Energy 0.396124 Eh
Thermal correction to Enthalpy 0.397068 Eh
Thermal correction to Gibbs Free Energy 0.325081 Eh
Sum of electronic and zero-point Energies -941.351805 Eh
Sum of electronic and thermal Energies -941.331104 Eh
Sum of electronic and thermal Enthalpies -941.330160 Eh
Sum of electronic and thermal Free Energies -941.402148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3243 -1.2987 -0.2539 1.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0276 -125.1073 -121.0499 2.8465 3.5261 -2.7542

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